CID 11433225

Cucurbitaxanthin a

Structural Information

Molecular Formula
C40H56O3
SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]23[C@](C[C@@H](O2)CC3(C)C)(C)O)/C)/C
InChI
InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1
InChIKey
LMIFPRVTIOZTJN-SZYTUFQFSA-N
Compound name
(1R,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

47
Patents

584.423 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.43028 244.9
[M+Na]+ 607.41222 246.8
[M-H]- 583.41572 245.7
[M+NH4]+ 602.45682 259.2
[M+K]+ 623.38616 236.6
[M+H-H2O]+ 567.42026 243.5
[M+HCOO]- 629.42120 248.6
[M+CH3COO]- 643.43685 255.6
[M+Na-2H]- 605.39767 233.6
[M]+ 584.42245 243.6
[M]- 584.42355 243.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe