CID 565447

Cycloartane-3.beta.,25-diol

Structural Information

Molecular Formula
C30H52O2
SMILES
CC(CCCC(C)(C)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
InChI
InChI=1S/C30H52O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h20-24,31-32H,8-19H2,1-7H3
InChIKey
VUMUFIITBXMVIJ-UHFFFAOYSA-N
Compound name
15-(6-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

444.39673 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.40401 211.1
[M+Na]+ 467.38595 215.0
[M-H]- 443.38945 213.7
[M+NH4]+ 462.43055 228.4
[M+K]+ 483.35989 211.4
[M+H-H2O]+ 427.39399 207.4
[M+HCOO]- 489.39493 209.7
[M+CH3COO]- 503.41058 233.8
[M+Na-2H]- 465.37140 210.0
[M]+ 444.39618 210.0
[M]- 444.39728 210.0
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