CID 9547397

Lmst03020177

Structural Information

Molecular Formula
C27H42O3
SMILES
C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@]24C[C@H]4CCCC(C)(C)O
InChI
InChI=1S/C27H42O3/c1-18-20(15-22(28)16-24(18)29)10-9-19-7-5-13-26(4)23(19)11-14-27(26)17-21(27)8-6-12-25(2,3)30/h9-10,21-24,28-30H,1,5-8,11-17H2,2-4H3/b19-9+,20-10-/t21-,22-,23+,24+,26+,27+/m1/s1
InChIKey
XCUVBGNTCMZQAU-FFDNLMTISA-N
Compound name
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,2'R,3aS,7aS)-2'-(4-hydroxy-4-methylpentyl)-7a-methylspiro[2,3,3a,5,6,7-hexahydroindene-1,1'-cyclopropane]-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

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.320676 201.0
[M+Na]+ 437.302618 205.0
[M-H]- 413.306124 204.8
[M+NH4]+ 432.347223 212.1
[M+K]+ 453.276558 197.8
[M+H-H2O]+ 397.310660 197.7
[M+HCOO]- 459.311601 205.6
[M+CH3COO]- 473.327251 222.5
[M+Na-2H]- 435.288066 197.0
[M]+ 414.31285142 195.8
[M]- 414.31394858 195.8
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.