CID 13955640

Glycodehydrocholic acid

Structural Information

Molecular Formula
C26H37NO6
SMILES
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C
InChI
InChI=1S/C26H37NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-15,17-19,24H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,17-,18+,19+,24+,25+,26-/m1/s1
InChIKey
ZDPYMJNWJWJTAF-HHELISEZSA-N
Compound name
2-[[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

459.2621 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.26938 207.3
[M+Na]+ 482.25132 208.9
[M-H]- 458.25482 208.6
[M+NH4]+ 477.29592 223.0
[M+K]+ 498.22526 204.9
[M+H-H2O]+ 442.25936 202.7
[M+HCOO]- 504.26030 212.0
[M+CH3COO]- 518.27595 238.8
[M+Na-2H]- 480.23677 202.5
[M]+ 459.26155 202.4
[M]- 459.26265 202.4
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

patents stripe