CID 20055270

Ns00011803

Structural Information

Molecular Formula
C54H74IN3O21S2
SMILES
CCN[C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C4=CC=CC=C4[C@@]5(CC(=O)[C@@H]([C@]36C5=CCS6)NC(=O)OC)O)C)NO[C@H]7C[C@@H]([C@@H]([C@H](O7)C)SC(=O)C8=C(C(=C(C(=C8OC)OC)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)OC)O)I)C)O)O
InChI
InChI=1S/C54H74IN3O21S2/c1-11-56-28-21-72-33(19-31(28)67-6)76-44-39(62)37(23(3)74-51(44)78-48-26-14-12-13-15-27(26)53(66)20-30(60)47(57-52(65)71-10)54(48)32(53)16-17-80-54)58-79-34-18-29(59)46(25(5)73-34)81-49(64)35-22(2)36(55)42(45(70-9)41(35)68-7)77-50-40(63)43(69-8)38(61)24(4)75-50/h12-16,23-25,28-29,31,33-34,37-40,43-44,46-48,50-51,56,58-59,61-63,66H,11,17-21H2,1-10H3,(H,57,65)/t23-,24+,25-,28+,29+,31+,33+,34+,37-,38+,39+,40-,43-,44-,46-,47+,48+,50+,51+,53-,54-/m1/s1
InChIKey
XXTHLYVEMKYYDA-LUOLGWHRSA-N
Compound name
S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6S)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(1R,2S,9R,14S)-9-hydroxy-14-(methoxycarbonylamino)-15-oxo-13-thiatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7,10-tetraen-2-yl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1291.3301 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1292.3374 341.6
[M+Na]+ 1314.3193 347.1
[M-H]- 1290.3228 343.0
[M+NH4]+ 1309.3639 345.2
[M+K]+ 1330.2933 342.7
[M+H-H2O]+ 1274.3274 338.4
[M+HCOO]- 1336.3283 344.6
[M+CH3COO]- 1350.3440 345.7
[M+Na-2H]- 1312.3048 370.6
[M]+ 1291.3296 362.6
[M]- 1291.3306 362.6
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.