CID 3631339

10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylic acid

Structural Information

Molecular Formula
C30H46O3
SMILES
CC1(C2CCC3(C(=CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C2(CCC1O)C)C)C
InChI
InChI=1S/C30H46O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8-9,20-21,23,31H,10-18H2,1-7H3,(H,32,33)
InChIKey
DPWVNICGMWYCAP-UHFFFAOYSA-N
Compound name
10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.3447 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.35198 211.4
[M+Na]+ 477.33392 219.2
[M+NH4]+ 472.37852 227.4
[M+K]+ 493.30786 201.8
[M-H]- 453.33742 213.8
[M+Na-2H]- 475.31937 216.7
[M]+ 454.34415 214.1
[M]- 454.34525 214.1
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

No patent data available for this compound.