CID 9547639

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

Structural Information

Molecular Formula
C34H48O4
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CC(=C/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C4=CC=C(C=C4)CO)C
InChI
InChI=1S/C34H48O4/c1-22(7-6-16-33(3,4)38)30-14-15-31-27(13-12-26-18-29(36)19-32(37)23(26)2)17-28(20-34(30,31)5)25-10-8-24(21-35)9-11-25/h8-13,17,22,29-32,35-38H,2,6-7,14-16,18-21H2,1,3-5H3/b26-12-,27-13+/t22-,29-,30-,31+,32+,34-/m1/s1
InChIKey
UFIKGZOVLVNHIL-PNKNYCEMSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-6-[4-(hydroxymethyl)phenyl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.3553 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.36258 234.2
[M+Na]+ 543.34452 234.4
[M-H]- 519.34802 236.9
[M+NH4]+ 538.38912 242.3
[M+K]+ 559.31846 226.2
[M+H-H2O]+ 503.35256 227.6
[M+HCOO]- 565.35350 237.2
[M+CH3COO]- 579.36915 242.5
[M+Na-2H]- 541.32997 224.5
[M]+ 520.35475 226.8
[M]- 520.35585 226.8
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.