CID 11204185

Siphonaxanthin

Structural Information

Molecular Formula
C40H56O4
SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)CC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/CO
InChI
InChI=1S/C40H56O4/c1-28(16-12-17-30(3)20-21-36-31(4)22-34(42)25-39(36,6)7)14-10-11-15-29(2)18-13-19-33(27-41)38(44)24-37-32(5)23-35(43)26-40(37,8)9/h10-22,34-36,41-43H,23-27H2,1-9H3/b11-10+,16-12+,18-13+,21-20+,28-14+,29-15+,30-17+,33-19+/t34-,35+,36-/m0/s1
InChIKey
SUCKEYMKNGZJHK-ZARIWKGHSA-N
Compound name
(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

732
Patents

600.41785 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.42513 246.1
[M+Na]+ 623.40707 245.3
[M-H]- 599.41057 245.1
[M+NH4]+ 618.45167 251.3
[M+K]+ 639.38101 236.0
[M+H-H2O]+ 583.41511 241.2
[M+HCOO]- 645.41605 249.1
[M+CH3COO]- 659.43170 260.7
[M+Na-2H]- 621.39252 230.7
[M]+ 600.41730 242.4
[M]- 600.41840 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