CID 21160900

Chrysanthemaxanthin

Structural Information

Molecular Formula
C40H56O3
SMILES
CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/[C@@H]2C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)(C)C)O
InChI
InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,36-,40+/m0/s1
InChIKey
JRHJXXLCNATYLS-SOOLLQOPSA-N
Compound name
(2S,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

2303
Patents

584.423 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.43028 245.7
[M+Na]+ 607.41222 246.7
[M-H]- 583.41572 247.7
[M+NH4]+ 602.45682 255.7
[M+K]+ 623.38616 237.6
[M+H-H2O]+ 567.42026 241.6
[M+HCOO]- 629.42120 248.6
[M+CH3COO]- 643.43685 258.3
[M+Na-2H]- 605.39767 233.1
[M]+ 584.42245 242.4
[M]- 584.42355 242.4
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