CID 163119450

L-alanocholate

Structural Information

Molecular Formula
C27H45NO6
SMILES
C[C@H](CCC(=O)N[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1
InChIKey
AZWGEBXBDOIOHW-OKVQJXITSA-N
Compound name
(2S)-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-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]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.32468 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.33196 216.2
[M+Na]+ 502.31390 215.0
[M-H]- 478.31740 213.2
[M+NH4]+ 497.35850 229.2
[M+K]+ 518.28784 211.5
[M+H-H2O]+ 462.32194 212.9
[M+HCOO]- 524.32288 214.4
[M+CH3COO]- 538.33853 238.8
[M+Na-2H]- 500.29935 208.7
[M]+ 479.32413 208.1
[M]- 479.32523 208.1
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.