CID 9547700

(5z,7e)-(3s)-9,10-seco-5,7,10(19)-poriferastatrien-3-ol

Structural Information

Molecular Formula
C29H48O
SMILES
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)C(C)C
InChI
InChI=1S/C29H48O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h13-14,20,22-23,26-28,30H,4,7-12,15-19H2,1-3,5-6H3/b24-13+,25-14-/t22-,23+,26+,27-,28+,29-/m1/s1
InChIKey
RMDJVOZETBHEAR-GHTRHTQZSA-N
Compound name
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

59
Patents

412.3705 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.37778 212.8
[M+Na]+ 435.35972 211.4
[M-H]- 411.36322 215.2
[M+NH4]+ 430.40432 227.1
[M+K]+ 451.33366 204.3
[M+H-H2O]+ 395.36776 206.4
[M+HCOO]- 457.36870 218.3
[M+CH3COO]- 471.38435 229.5
[M+Na-2H]- 433.34517 200.8
[M]+ 412.36995 203.5
[M]- 412.37105 203.5
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.