CID 171121041

Pyrenoxanthin

Structural Information

Molecular Formula
C40H56O3
SMILES
CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2C(=CC(CC2(C)C)O)C)/CO)/C
InChI
InChI=1S/C40H56O3/c1-29(15-12-16-30(2)20-22-37-32(4)24-35(42)26-39(37,6)7)14-10-11-18-34(28-41)19-13-17-31(3)21-23-38-33(5)25-36(43)27-40(38,8)9/h10-24,35-37,41-43H,25-28H2,1-9H3/b11-10+,15-12+,19-13+,22-20+,23-21+,29-14+,30-16+,31-17+,34-18-
InChIKey
PJEBCMWOHPBCLB-SELDIHMDSA-N
Compound name
4-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-7-(hydroxymethyl)-18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,12,16-trimethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.423 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.430276 244.6
[M+Na]+ 607.412218 244.3
[M-H]- 583.415724 243.6
[M+NH4]+ 602.456823 250.6
[M+K]+ 623.386158 233.4
[M+H-H2O]+ 567.420260 239.4
[M+HCOO]- 629.421201 248.4
[M+CH3COO]- 643.436851 257.1
[M+Na-2H]- 605.397666 229.8
[M]+ 584.42245142 239.9
[M]- 584.42354858 239.9
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.