CID 9547391

(5z,7e)-(1s,3r)-24,25-epoxy-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol

Structural Information

Molecular Formula
C27H42O3
SMILES
C[C@H](CCC1C(O1)(C)C)[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/C27H42O3/c1-17(8-13-25-26(3,4)30-25)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-29H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25?,27-/m1/s1
InChIKey
KKTRVVGATGKEFQ-QPGHTDHKSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-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

414.3134 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.32068 198.5
[M+Na]+ 437.30262 202.7
[M-H]- 413.30612 205.4
[M+NH4]+ 432.34722 208.7
[M+K]+ 453.27656 197.6
[M+H-H2O]+ 397.31066 194.3
[M+HCOO]- 459.31160 204.3
[M+CH3COO]- 473.32725 226.2
[M+Na-2H]- 435.28807 192.3
[M]+ 414.31285 195.1
[M]- 414.31395 195.1
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.