CID 171120018

Dehydro-?,?-carotene

Structural Information

Molecular Formula
C40H54
SMILES
CC(=C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(=C)CCCC1(C)C)/C)/C)/C)C
InChI
InChI=1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30,39H,8,17,28,31H2,1-7,9-10H3/b12-11+,21-13+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+
InChIKey
IGEDLEDFNSPRTB-MXBSLTGDSA-N
Compound name
2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,1-dimethyl-3-methylidenecyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.42255 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.42983 235.6
[M+Na]+ 557.41177 233.5
[M-H]- 533.41527 234.4
[M+NH4]+ 552.45637 242.4
[M+K]+ 573.38571 220.4
[M+H-H2O]+ 517.41981 229.6
[M+HCOO]- 579.42075 242.1
[M+CH3COO]- 593.43640 253.2
[M+Na-2H]- 555.39722 219.2
[M]+ 534.42200 230.1
[M]- 534.42310 230.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.