CID 171120430

N-cholyl-l-leucine

Structural Information

Molecular Formula
C30H51NO6
SMILES
C[C@H](CCC(=O)N[C@@H](CC(C)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/C30H51NO6/c1-16(2)12-23(28(36)37)31-26(35)9-6-17(3)20-7-8-21-27-22(15-25(34)30(20,21)5)29(4)11-10-19(32)13-18(29)14-24(27)33/h16-25,27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1
InChIKey
LZFOJLAZIRIBIG-PJGKWPCRSA-N
Compound name
(2S)-4-methyl-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]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.37164 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.37892 227.9
[M+Na]+ 544.36086 225.0
[M-H]- 520.36436 224.1
[M+NH4]+ 539.40546 239.0
[M+K]+ 560.33480 221.9
[M+H-H2O]+ 504.36890 224.7
[M+HCOO]- 566.36984 224.0
[M+CH3COO]- 580.38549 248.3
[M+Na-2H]- 542.34631 218.0
[M]+ 521.37109 220.1
[M]- 521.37219 220.1
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.