CID 9547642

(5z,7e)-(1s,3r,11s)-11-(4-dimethylaminophenyl)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C35H53NO3
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(C[C@H](C/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C4=CC=C(C=C4)N(C)C)C
InChI
InChI=1S/C35H53NO3/c1-23(9-8-18-34(3,4)39)31-16-17-32-27(11-10-26-20-30(37)21-33(38)24(26)2)19-28(22-35(31,32)5)25-12-14-29(15-13-25)36(6)7/h10-15,23,28,30-33,37-39H,2,8-9,16-22H2,1,3-7H3/b26-10-,27-11+/t23-,28+,30-,31-,32+,33+,35-/m1/s1
InChIKey
GDNQZMLEQWMCOA-JPCHMBIYSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,6S,7aR)-6-[4-(dimethylamino)phenyl]-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.4025 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.40978 237.6
[M+Na]+ 558.39172 236.3
[M-H]- 534.39522 242.2
[M+NH4]+ 553.43632 246.0
[M+K]+ 574.36566 229.4
[M+H-H2O]+ 518.39976 230.6
[M+HCOO]- 580.40070 241.6
[M+CH3COO]- 594.41635 253.9
[M+Na-2H]- 556.37717 226.8
[M]+ 535.40195 229.9
[M]- 535.40305 229.9
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.