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]+ 537.44548 233.8
[M+Na]+ 559.42742 232.7
[M-H]- 535.43092 236.0
[M+NH4]+ 554.47202 243.4
[M+K]+ 575.40136 221.0
[M+H-H2O]+ 519.43546 227.2
[M+HCOO]- 581.43640 240.4
[M+CH3COO]- 595.45205 254.5
[M+Na-2H]- 557.41287 219.8
[M]+ 536.43765 227.1
[M]- 536.43875 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.