CID 131751705

Cucurbitaxanthin b

Structural Information

Molecular Formula
C40H56O4
SMILES
C/C(=C\C=C/C=C(/C)\C=C\C=C(\C)/C=C/C12C(CC(O1)CC2(C)O)(C)C)/C=C/C=C(\C)/C=C/C34C(CC(CC3(O4)C)O)(C)C
InChI
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-36(7,8)27-34(43-39)28-37(39,9)42)15-11-12-16-30(2)18-14-20-32(4)22-24-40-35(5,6)25-33(41)26-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11-,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19-,32-20+
InChIKey
WBXYNQBROQPCES-CIGGGVHVSA-N
Compound name
6-[(1E,3E,5E,7E,9Z,11Z,13E,15Z,17E)-18-(2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

600.41785 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.425126 234.3
[M+Na]+ 623.407068 238.4
[M-H]- 599.410574 236.6
[M+NH4]+ 618.451673 246.1
[M+K]+ 639.381008 232.8
[M+H-H2O]+ 583.415110 236.4
[M+HCOO]- 645.416051 232.9
[M+CH3COO]- 659.431701 256.0
[M+Na-2H]- 621.392516 229.1
[M]+ 600.41730142 239.3
[M]- 600.41839858 239.3
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.