CID 14558488

Cryptoxanthin diepoxide

Structural Information

Molecular Formula
C40H56O3
SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C12C(CC(CC1(O2)C)O)(C)C)/C=C/C=C(\C)/C=C/C34C(CCCC3(O4)C)(C)C
InChI
InChI=1S/C40H56O3/c1-30(18-13-20-32(3)22-26-39-35(5,6)24-15-25-37(39,9)42-39)16-11-12-17-31(2)19-14-21-33(4)23-27-40-36(7,8)28-34(41)29-38(40,10)43-40/h11-14,16-23,26-27,34,41H,15,24-25,28-29H2,1-10H3/b12-11+,18-13+,19-14+,26-22+,27-23+,30-16+,31-17+,32-20+,33-21+
InChIKey
ONQKWANDXQNLEJ-CGYYJCQDSA-N
Compound name
1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

584.423 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.43028 227.9
[M+Na]+ 607.41222 229.2
[M-H]- 583.41572 232.1
[M+NH4]+ 602.45682 231.2
[M+K]+ 623.38616 231.6
[M+H-H2O]+ 567.42026 227.6
[M+HCOO]- 629.42120 224.8
[M+CH3COO]- 643.43685 256.1
[M+Na-2H]- 605.39767 223.6
[M]+ 584.42245 234.0
[M]- 584.42355 234.0
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

No patent data available for this compound.