CID 11734696

Capsanthin-3,6-epoxide

Structural Information

Molecular Formula
C40H56O4
SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]12[C@](C[C@@H](O1)CC2(C)C)(C)O)/C=C/C=C(\C)/C=C/C(=O)[C@@]3(C[C@H](CC3(C)C)O)C
InChI
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35(42)38(9)26-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)27-34(44-40)28-39(40,10)43/h11-24,33-34,41,43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t33-,34-,38-,39+,40+/m0/s1
InChIKey
TWTPPPZIWNGQCQ-YNKJSWFTSA-N
Compound name
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(1R,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

600.41785 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.42513 245.2
[M+Na]+ 623.40707 247.0
[M-H]- 599.41057 246.1
[M+NH4]+ 618.45167 261.9
[M+K]+ 639.38101 237.6
[M+H-H2O]+ 583.41511 246.9
[M+HCOO]- 645.41605 249.2
[M+CH3COO]- 659.43170 255.4
[M+Na-2H]- 621.39252 234.4
[M]+ 600.41730 245.1
[M]- 600.41840 245.1
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.