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]+ 531.39852 233.3
[M+Na]+ 553.38046 235.0
[M-H]- 529.38396 236.9
[M+NH4]+ 548.42506 241.6
[M+K]+ 569.35440 222.3
[M+H-H2O]+ 513.38850 225.5
[M+HCOO]- 575.38944 244.2
[M+CH3COO]- 589.40509 255.1
[M+Na-2H]- 551.36591 220.0
[M]+ 530.39069 230.9
[M]- 530.39179 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.