CID 397934

Maniladiol

Structural Information

Molecular Formula
C30H50O2
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C)O)C)C)(C)C)O
InChI
InChI=1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24-,27-,28-,29+,30+/m0/s1
InChIKey
VLRYIIPJIVGFIV-QQSFYHFXSA-N
Compound name
(3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

55
Patents

442.38107 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.388346 209.3
[M+Na]+ 465.370288 215.4
[M-H]- 441.373794 210.8
[M+NH4]+ 460.414893 232.7
[M+K]+ 481.344228 208.6
[M+H-H2O]+ 425.378330 199.2
[M+HCOO]- 487.379271 207.5
[M+CH3COO]- 501.394921 214.6
[M+Na-2H]- 463.355736 209.1
[M]+ 442.38052142 201.6
[M]- 442.38161858 201.6
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.