CID 11227325

Carotenoid

Structural Information

Molecular Formula
C40H54O5
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(=O)/C=C\2/[C@](C[C@H](CC2(C)C)O)(C)O)/C)/CO
InChI
InChI=1S/C40H54O5/c1-28(16-12-18-30(3)36(44)23-37-39(7,8)25-34(43)26-40(37,9)45)14-10-11-15-29(2)17-13-19-32(27-41)20-21-35-31(4)22-33(42)24-38(35,5)6/h10-19,23,33-34,41-43,45H,22,24-27H2,1-9H3/b11-10+,16-12+,17-13+,28-14+,29-15+,30-18+,32-19-,37-23+/t33-,34+,40-/m1/s1
InChIKey
FLFJZZNKVVNCFQ-YBZZSZPVSA-N
Compound name
(1E,3E,5E,7E,9E,11E,13E,15Z)-1-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-16-(hydroxymethyl)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12-trimethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

22698
References

0
Patents

614.3971 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.404376 250.5
[M+Na]+ 637.386318 254.2
[M-H]- 613.389824 248.1
[M+NH4]+ 632.430923 256.0
[M+K]+ 653.360258 241.8
[M+H-H2O]+ 597.394360 242.5
[M+HCOO]- 659.395301 247.9
[M+CH3COO]- 673.410951 257.9
[M+Na-2H]- 635.371766 236.1
[M]+ 614.39655142 240.4
[M]- 614.39764858 240.4
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

No patent data available for this compound.