CID 21125002

Glycochenodeoxycholate-3-sulfate

Structural Information

Molecular Formula
C26H43NO8S
SMILES
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C
InChI
InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(35-36(32,33)34)12-16(25)13-21(24)28/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
InChIKey
DKXXSIJHWWVNMO-GYPHWSFCSA-N
Compound name
2-[[(4R)-4-[(3R,5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

24
Patents

529.27094 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.27822 214.8
[M+Na]+ 552.26016 214.2
[M+NH4]+ 547.30476 220.1
[M+K]+ 568.23410 210.1
[M-H]- 528.26366 210.5
[M+Na-2H]- 550.24561 211.7
[M]+ 529.27039 213.3
[M]- 529.27149 213.3
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