CID 9547359

(5z,7e)-(1s,3r)-9,10-seco-5,7,10(19)-cholestatrien-23-yne-1,3,25-triol

Structural Information

Molecular Formula
C27H40O3
SMILES
C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C27H40O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,7-9,12-13,15-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
InChIKey
BUDPDEVHCQIFNU-NKMMMXOESA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-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

4
Patents

412.29776 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.30504 211.4
[M+Na]+ 435.28698 216.7
[M-H]- 411.29048 211.5
[M+NH4]+ 430.33158 223.7
[M+K]+ 451.26092 204.9
[M+H-H2O]+ 395.29502 201.4
[M+HCOO]- 457.29596 212.1
[M+CH3COO]- 471.31161 224.4
[M+Na-2H]- 433.27243 203.2
[M]+ 412.29721 197.3
[M]- 412.29831 197.3
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

patents stripe