CID 131752067

(1s,2r,9s,13r,15r,18s)-2,6,6,9-tetramethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-7-ene-1,18-dicarboxylic acid

Structural Information

Molecular Formula
C29H42O4
SMILES
CC(=C)[C@@H]1CC[C@]2(C1[C@H]3CCC4[C@]([C@@]3(CC2)C(=O)O)(CCC5[C@@]4(C=CC5(C)C)C)C)C(=O)O
InChI
InChI=1S/C29H42O4/c1-17(2)18-9-12-28(23(30)31)15-16-29(24(32)33)19(22(18)28)7-8-21-26(5)14-13-25(3,4)20(26)10-11-27(21,29)6/h13-14,18-22H,1,7-12,15-16H2,2-6H3,(H,30,31)(H,32,33)/t18-,19+,20?,21?,22?,26-,27+,28-,29+/m0/s1
InChIKey
CMDOQXSBVNWCEM-JEPMADDYSA-N
Compound name
(1S,2R,9S,13R,15R,18S)-2,6,6,9-tetramethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-7-ene-1,18-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

454.30832 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.31560 210.4
[M+Na]+ 477.29754 213.9
[M+NH4]+ 472.34214 223.6
[M+K]+ 493.27148 203.8
[M-H]- 453.30104 209.6
[M+Na-2H]- 475.28299 211.1
[M]+ 454.30777 211.0
[M]- 454.30887 211.0
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

No patent data available for this compound.