CID 6442094

104870-37-3

Structural Information

Molecular Formula
C28H44O4
SMILES
C[C@H](/C=C/[C@H](CO)C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C28H44O4/c1-18(8-11-22(17-29)27(3,4)32)24-12-13-25-20(7-6-14-28(24,25)5)9-10-21-15-23(30)16-26(31)19(21)2/h8-11,18,22-26,29-32H,2,6-7,12-17H2,1,3-5H3/b11-8+,20-9+,21-10-/t18-,22-,23-,24-,25+,26+,28-/m1/s1
InChIKey
UHMSHZFVGABXAS-KIAAZJKISA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-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

1
References

4
Patents

444.32397 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.33125 214.9
[M+Na]+ 467.31319 214.2
[M-H]- 443.31669 213.9
[M+NH4]+ 462.35779 226.1
[M+K]+ 483.28713 207.0
[M+H-H2O]+ 427.32123 210.8
[M+HCOO]- 489.32217 216.4
[M+CH3COO]- 503.33782 226.0
[M+Na-2H]- 465.29864 205.5
[M]+ 444.32342 204.5
[M]- 444.32452 204.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe