CID 23426022

1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s)-6,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,4-trimethylbenzene

Structural Information

Molecular Formula
C40H50
SMILES
CC1=C(C(=C(C=C1)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H]2C(=C)C=CCC2(C)C)/C)/C)C)C
InChI
InChI=1S/C40H50/c1-30(18-13-20-32(3)23-26-38-27-25-34(5)36(7)37(38)8)16-11-12-17-31(2)19-14-21-33(4)24-28-39-35(6)22-15-29-40(39,9)10/h11-28,39H,6,29H2,1-5,7-10H3/b12-11+,18-13+,19-14+,26-23+,28-24+,30-16+,31-17+,32-20+,33-21+/t39-/m1/s1
InChIKey
LERBNNCRZFUNCR-KGMAROEJSA-N
Compound name
1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S)-6,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,4-trimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.39124 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.398516 233.3
[M+Na]+ 553.380458 235.0
[M-H]- 529.383964 236.9
[M+NH4]+ 548.425063 241.6
[M+K]+ 569.354398 222.3
[M+H-H2O]+ 513.388500 225.5
[M+HCOO]- 575.389441 244.2
[M+CH3COO]- 589.405091 255.1
[M+Na-2H]- 551.365906 220.0
[M]+ 530.39069142 230.9
[M]- 530.39178858 230.9
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.