CID 171119015

3beta-hydroxy-7-oxochol-5-en-24-oyl-glycine

Structural Information

Molecular Formula
C26H39NO5
SMILES
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C26H39NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h13,15,17-20,24,28H,4-12,14H2,1-3H3,(H,27,30)(H,31,32)/t15-,17+,18-,19+,20+,24+,25+,26-/m1/s1
InChIKey
AXBXXYALPXTOOI-UBKHJBOVSA-N
Compound name
2-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.28284 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.29012 208.4
[M+Na]+ 468.27206 209.3
[M-H]- 444.27556 208.5
[M+NH4]+ 463.31666 224.0
[M+K]+ 484.24600 204.8
[M+H-H2O]+ 428.28010 203.3
[M+HCOO]- 490.28104 212.6
[M+CH3COO]- 504.29669 233.9
[M+Na-2H]- 466.25751 203.8
[M]+ 445.28229 202.6
[M]- 445.28339 202.6
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.