CID 170454780

(3r,4s,5s,6r,7r,9r,11r,12r,13s,14r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

Structural Information

Molecular Formula
C38H69NO14
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C([C@H](O3)C)O)N(C)C)O)(C)OC)C)C)O)(C)O
InChI
InChI=1S/C38H69NO14/c1-15-24-38(10,46)31(43)19(3)27(40)18(2)16-37(9,48-14)33(53-35-29(42)26(39(11)12)28(41)22(6)50-35)20(4)30(21(5)34(45)51-24)52-25-17-36(8,47-13)32(44)23(7)49-25/h18-26,28-33,35,41-44,46H,15-17H2,1-14H3/t18-,19+,20+,21-,22-,23+,24-,25+,26+,28?,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
InChIKey
ICFPNIAZJCFTEK-RWUYJDFUSA-N
Compound name
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

763.4718 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.479076 265.7
[M+Na]+ 786.461018 270.1
[M-H]- 762.464524 262.5
[M+NH4]+ 781.505623 266.0
[M+K]+ 802.434958 251.3
[M+H-H2O]+ 746.469060 252.1
[M+HCOO]- 808.470001 267.4
[M+CH3COO]- 822.485651 296.3
[M+Na-2H]- 784.446466 295.0
[M]+ 763.47125142 270.4
[M]- 763.47234858 270.4
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.