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 214.6
[M+Na]+ 477.29754 219.5
[M-H]- 453.30104 216.2
[M+NH4]+ 472.34214 238.5
[M+K]+ 493.27148 212.1
[M+H-H2O]+ 437.30558 210.4
[M+HCOO]- 499.30652 215.4
[M+CH3COO]- 513.32217 232.9
[M+Na-2H]- 475.28299 209.9
[M]+ 454.30777 208.8
[M]- 454.30887 208.8
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.