CID 171119123

7',8',11',12'-dehydrononaprenoxanthin

Structural Information

Molecular Formula
C45H64O
SMILES
CC1=CCC(C(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)(C)C)C/C=C(\C)/CO
InChI
InChI=1S/C45H64O/c1-35(2)18-14-21-38(5)24-16-26-39(6)25-15-22-36(3)19-12-13-20-37(4)23-17-27-40(7)29-33-44-42(9)30-32-43(45(44,10)11)31-28-41(8)34-46/h12-13,15-20,22-30,33,43-44,46H,14,21,31-32,34H2,1-11H3/b13-12+,22-15+,23-17+,26-16+,33-29+,36-19+,37-20+,38-24+,39-25+,40-27+,41-28+
InChIKey
QFZIMEWBQHXJSN-PYEUOCBLSA-N
Compound name
(E)-4-[5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.4957 Da
Monoisotopic Mass

15.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.50298 246.3
[M+Na]+ 643.48492 261.2
[M-H]- 619.48842 244.2
[M+NH4]+ 638.52952 256.5
[M+K]+ 659.45886 262.5
[M+H-H2O]+ 603.49296 248.9
[M+HCOO]- 665.49390 249.8
[M+CH3COO]- 679.50955 269.3
[M+Na-2H]- 641.47037 237.4
[M]+ 620.49515 243.8
[M]- 620.49625 243.8
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.