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 214.2
[M+Na]+ 502.31390 215.0
[M+NH4]+ 497.35850 220.7
[M+K]+ 518.28784 211.3
[M-H]- 478.31740 211.7
[M+Na-2H]- 500.29935 209.3
[M]+ 479.32413 213.0
[M]- 479.32523 213.0
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.