CID 162981706

2-[[(4r)-4-[(3r,5s,7r,8r,9s,10s,13r,14s,15s,17r)-3,7,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

Structural Information

Molecular Formula
C26H45NO7S
SMILES
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1C[C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C)O
InChI
InChI=1S/C26H45NO7S/c1-15(4-5-22(31)27-10-11-35(32,33)34)19-14-21(30)24-23-18(7-9-26(19,24)3)25(2)8-6-17(28)12-16(25)13-20(23)29/h15-21,23-24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18+,19-,20-,21+,23+,24+,25+,26-/m1/s1
InChIKey
AOIWIEZEAQBWNH-BOHNWZBFSA-N
Compound name
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,15S,17R)-3,7,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.2917 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.29898 215.8
[M+Na]+ 538.28092 214.8
[M-H]- 514.28442 211.8
[M+NH4]+ 533.32552 227.7
[M+K]+ 554.25486 211.3
[M+H-H2O]+ 498.28896 213.9
[M+HCOO]- 560.28990 210.4
[M+CH3COO]- 574.30555 239.6
[M+Na-2H]- 536.26637 214.5
[M]+ 515.29115 212.4
[M]- 515.29225 212.4
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.