CID 131092

129273-26-3

Structural Information

Molecular Formula
C35H50N2O10
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4(C3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)OCC(=O)NCCCCCC(=O)ON6C(=O)CCC6=O
InChI
InChI=1S/C35H50N2O10/c1-33-13-11-23(45-20-28(39)36-15-5-3-4-6-31(42)47-37-29(40)9-10-30(37)41)17-22(33)7-8-25-26(33)18-27(38)34(2)24(12-14-35(25,34)44)21-16-32(43)46-19-21/h16,22-27,38,44H,3-15,17-20H2,1-2H3,(H,36,39)/t22-,23+,24-,25-,26+,27-,33+,34+,35?/m1/s1
InChIKey
KHNDABJZSPPYLE-MZARVJLWSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[(3S,5R,8R,9S,10S,12R,13S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

359
Patents

658.34656 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.35384 245.7
[M+Na]+ 681.33578 243.6
[M-H]- 657.33928 250.8
[M+NH4]+ 676.38038 254.3
[M+K]+ 697.30972 242.1
[M+H-H2O]+ 641.34382 242.1
[M+HCOO]- 703.34476 245.1
[M+CH3COO]- 717.36041 268.7
[M+Na-2H]- 679.32123 237.6
[M]+ 658.34601 243.8
[M]- 658.34711 243.8
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