CID 9547352

(5z,7e)-(1s,3r)-1,3-dihydroxy-26,27-cyclo-9,10-seco-5,7,10(19)-cholestatrien-24-one

Structural Information

Molecular Formula
C27H40O3
SMILES
C[C@H](CCC(=O)C1CC1)[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/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h7,10,17,20,22-24,26,28,30H,2,4-6,8-9,11-16H2,1,3H3/b19-7+,21-10-/t17-,22-,23-,24+,26+,27-/m1/s1
InChIKey
HQKYZTGFOOKQAV-HQKKLWNISA-N
Compound name
(4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.29776 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.30504 198.6
[M+Na]+ 435.28698 200.8
[M-H]- 411.29048 204.2
[M+NH4]+ 430.33158 207.6
[M+K]+ 451.26092 193.6
[M+H-H2O]+ 395.29502 193.5
[M+HCOO]- 457.29596 205.1
[M+CH3COO]- 471.31161 225.3
[M+Na-2H]- 433.27243 189.8
[M]+ 412.29721 192.3
[M]- 412.29831 192.3
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.