CID 21252319

Cholane glycine derivative

Structural Information

Molecular Formula
C26H43NO9S
SMILES
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2[C@@]1([C@H](CC3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)OS(=O)(=O)O)C
InChI
InChI=1S/C26H43NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(26(17,18)3)36-37(33,34)35)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-29H,4-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35)/t14-,15+,16-,17-,18?,19?,20-,21+,24?,25+,26-/m1/s1
InChIKey
JZLKXIMBAHDSBJ-NLKBZSSJSA-N
Compound name
2-[[(4R)-4-[(3R,5S,7R,10S,12S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-12-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

0
References

0
Patents

545.26587 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.27315 217.6
[M+Na]+ 568.25509 215.6
[M-H]- 544.25859 213.3
[M+NH4]+ 563.29969 227.7
[M+K]+ 584.22903 214.3
[M+H-H2O]+ 528.26313 216.3
[M+HCOO]- 590.26407 211.6
[M+CH3COO]- 604.27972 244.8
[M+Na-2H]- 566.24054 217.2
[M]+ 545.26532 216.1
[M]- 545.26642 216.1
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

No patent data available for this compound.