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
(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]+ 415.32068 201.0
[M+Na]+ 437.30262 205.0
[M-H]- 413.30612 204.8
[M+NH4]+ 432.34722 212.1
[M+K]+ 453.27656 197.8
[M+H-H2O]+ 397.31066 197.7
[M+HCOO]- 459.31160 205.6
[M+CH3COO]- 473.32725 222.5
[M+Na-2H]- 435.28807 197.0
[M]+ 414.31285 195.8
[M]- 414.31395 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.