CID 16061239

Nostoxanthin

Structural Information

Molecular Formula
C40H56O4
SMILES
CC1=C(C([C@H]([C@@H](C1)O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H]([C@@H](C2(C)C)O)O)C)\C)\C)/C)/C
InChI
InChI=1S/C40H56O4/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)37(43)39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)26-36(42)38(44)40(34,9)10/h11-24,35-38,41-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37+,38+/m1/s1
InChIKey
JVPASJUYZJKFHY-HWFHZMFDSA-N
Compound name
(1R,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,3,5-trimethylcyclohex-4-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

194
Patents

600.41785 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.42513 253.5
[M+Na]+ 623.40707 258.4
[M+NH4]+ 618.45167 245.7
[M+K]+ 639.38101 248.8
[M-H]- 599.41057 244.7
[M+Na-2H]- 621.39252 251.0
[M]+ 600.41730 253.0
[M]- 600.41840 253.0
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

patents stripe