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]+ 585.43028 244.6
[M+Na]+ 607.41222 244.3
[M-H]- 583.41572 243.6
[M+NH4]+ 602.45682 250.6
[M+K]+ 623.38616 233.4
[M+H-H2O]+ 567.42026 239.4
[M+HCOO]- 629.42120 248.4
[M+CH3COO]- 643.43685 257.1
[M+Na-2H]- 605.39767 229.8
[M]+ 584.42245 239.9
[M]- 584.42355 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.