CID 9575688

[(2s,3s,4r,6r)-6-[[(3r,4s,5s,6r,9r,10e,11s,12r,13s,14r)-10-(3-cyclohexylpropoxyimino)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-6-methyl-3-[(5-phenylpentylamino)carbamoyloxy]tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyl-tetrahydropyran-3-yl] acetate

Structural Information

Molecular Formula
C60H102N4O15
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCCC2CCCCC2)/[C@@H](CC([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)C)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)OC(=O)NNCCCCCC5=CC=CC=C5)(C)O)C)C)O)(C)O
InChI
InChI=1S/C60H102N4O15/c1-15-47-60(11,70)52(66)39(4)49(63-72-33-25-31-45-28-21-17-22-29-45)37(2)35-58(9,69)53(40(5)50(41(6)55(67)76-47)77-48-36-59(10,71-14)54(42(7)74-48)75-43(8)65)79-56-51(46(64(12)13)34-38(3)73-56)78-57(68)62-61-32-24-18-23-30-44-26-19-16-20-27-44/h16,19-20,26-27,37-42,45-48,50-54,56,61,66,69-70H,15,17-18,21-25,28-36H2,1-14H3,(H,62,68)/b63-49+/t37-,38-,39+,40+,41-,42+,46+,47-,48+,50+,51-,52-,53-,54+,56+,58?,59-,60-/m1/s1
InChIKey
UAZNNFYRWANZNR-YUIZTGHZSA-N
Compound name
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-10-(3-cyclohexylpropoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[(5-phenylpentylamino)carbamoyloxy]oxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1118.7341 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1119.7414 350.4
[M+Na]+ 1141.7233 353.3
[M-H]- 1117.7268 349.5
[M+NH4]+ 1136.7679 350.8
[M+K]+ 1157.6973 335.0
[M+H-H2O]+ 1101.7314 330.7
[M+HCOO]- 1163.7323 350.1
[M+CH3COO]- 1177.7480 351.4
[M+Na-2H]- 1139.7088 384.5
[M]+ 1118.7336 364.9
[M]- 1118.7346 364.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.