CID 9547614

(5z,7e)-(1s,3r)-23-[3-(1-hydroxy-1-methylethyl)phenyl]-24-nor-9,10-seco-5,7,10(19)-cholatrien-22-yne-1,3-diol

Structural Information

Molecular Formula
C32H42O3
SMILES
C[C@H](C#CC1=CC(=CC=C1)C(C)(C)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
InChI
InChI=1S/C32H42O3/c1-21(11-12-23-8-6-10-26(18-23)31(3,4)35)28-15-16-29-24(9-7-17-32(28,29)5)13-14-25-19-27(33)20-30(34)22(25)2/h6,8,10,13-14,18,21,27-30,33-35H,2,7,9,15-17,19-20H2,1,3-5H3/b24-13+,25-14-/t21-,27-,28-,29+,30+,32-/m1/s1
InChIKey
XNNCIMFABXVYGU-CHNBMPJASA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-4-[3-(2-hydroxypropan-2-yl)phenyl]but-3-yn-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

474.3134 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.32068 229.6
[M+Na]+ 497.30262 235.0
[M-H]- 473.30612 231.9
[M+NH4]+ 492.34722 239.1
[M+K]+ 513.27656 221.3
[M+H-H2O]+ 457.31066 217.8
[M+HCOO]- 519.31160 229.7
[M+CH3COO]- 533.32725 235.3
[M+Na-2H]- 495.28807 219.8
[M]+ 474.31285 214.8
[M]- 474.31395 214.8
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.