CID 487463

Cholyl-fdp

Structural Information

Molecular Formula
C42H61N3O10
SMILES
C[C@H](CCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)O)[C@H]3CC[C@@H]4[C@@]3([C@H](C[C@H]5[C@H]4[C@@H](C[C@H]6[C@@]5(CC[C@H](C6)O)C)O)O)C
InChI
InChI=1S/C42H61N3O10/c1-23(27-12-13-28-37-29(21-34(48)42(27,28)3)41(2)16-15-26(46)19-25(41)20-33(37)47)11-14-35(49)43-30(18-24-8-5-4-6-9-24)38(52)44-31(22-36(50)51)39(53)45-17-7-10-32(45)40(54)55/h4-6,8-9,23,25-34,37,46-48H,7,10-22H2,1-3H3,(H,43,49)(H,44,52)(H,50,51)(H,54,55)/t23-,25+,26-,27-,28+,29+,30+,31+,32+,33-,34+,37+,41+,42-/m1/s1
InChIKey
CYDAGQKHODDDOP-LVRREXOQSA-N
Compound name
(2S)-1-[(2S)-3-carboxy-2-[[(2S)-3-phenyl-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]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

767.43567 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.44295 268.6
[M+Na]+ 790.42489 270.3
[M-H]- 766.42839 269.2
[M+NH4]+ 785.46949 270.3
[M+K]+ 806.39883 269.0
[M+H-H2O]+ 750.43293 248.3
[M+HCOO]- 812.43387 271.2
[M+CH3COO]- 826.44952 274.3
[M+Na-2H]- 788.41034 287.4
[M]+ 767.43512 289.3
[M]- 767.43622 289.3
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.