CID 6918594

Bms-275183

Structural Information

Molecular Formula
C43H59NO16
SMILES
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C(C)(C)C)NC(=O)OC(C)(C)C)O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)OC)O)C)OC(=O)C
InChI
InChI=1S/C43H59NO16/c1-21-24(57-35(50)28(47)31(38(3,4)5)44-36(51)59-39(6,7)8)19-43(53)33(58-34(49)23-16-14-13-15-17-23)30-41(11,32(48)29(56-22(2)45)27(21)40(43,9)10)25(46)18-26-42(30,20-55-26)60-37(52)54-12/h13-17,24-26,28-31,33,46-47,53H,18-20H2,1-12H3,(H,44,51)/t24-,25-,26+,28+,29+,30-,31+,33-,41+,42-,43+/m0/s1
InChIKey
AHXICHPPXIGCBN-GPWPDEGDSA-N
Compound name
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

12
References

331
Patents

845.38336 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.39064 272.6
[M+Na]+ 868.37258 274.0
[M-H]- 844.37608 273.9
[M+NH4]+ 863.41718 273.6
[M+K]+ 884.34652 267.2
[M+H-H2O]+ 828.38062 266.1
[M+HCOO]- 890.38156 274.6
[M+CH3COO]- 904.39721 274.5
[M+Na-2H]- 866.35803 285.2
[M]+ 845.38281 279.8
[M]- 845.38391 279.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe