CID 11365423

Mytiloxanthin

Structural Information

Molecular Formula
C40H54O4
SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=C/C(=O)[C@@]2(C[C@H](CC2(C)C)O)C)/O)/C)/C
InChI
InChI=1S/C40H54O4/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(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1
InChIKey
WSLGBPCJDUQFND-BBPSKTQQSA-N
Compound name
(2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

47
Patents

598.4022 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.409476 250.2
[M+Na]+ 621.391418 254.2
[M-H]- 597.394924 249.1
[M+NH4]+ 616.436023 258.4
[M+K]+ 637.365358 241.1
[M+H-H2O]+ 581.399460 242.5
[M+HCOO]- 643.400401 249.8
[M+CH3COO]- 657.416051 256.2
[M+Na-2H]- 619.376866 234.4
[M]+ 598.40165142 241.2
[M]- 598.40274858 241.2
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