CID 162895042

2-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,3,3-trimethylcyclohexene

Structural Information

Molecular Formula
C40H56
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H]2C(=C)CCCC2(C)C)/C)/C
InChI
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28,37H,5,15-16,23-24,29-30H2,1-4,6-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m1/s1
InChIKey
AFQPSLVGGMCBOR-QTRZAOAUSA-N
Compound name
2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,3,3-trimethylcyclohexene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.4382 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.445476 233.8
[M+Na]+ 559.427418 232.7
[M-H]- 535.430924 236.0
[M+NH4]+ 554.472023 243.4
[M+K]+ 575.401358 221.0
[M+H-H2O]+ 519.435460 227.2
[M+HCOO]- 581.436401 240.4
[M+CH3COO]- 595.452051 254.5
[M+Na-2H]- 557.412866 219.8
[M]+ 536.43765142 227.1
[M]- 536.43874858 227.1
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.