CID 171118716

(3r,3'r,5s)-3,3',5,19'-tetrahydroxy-7',8'-didehydro-gamma,epsilon-carotene-8-one

Structural Information

Molecular Formula
C40H56O5
SMILES
CC1=C[C@@H](CC(C1C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)CC2[C@](C[C@@H](CC2(C)C)O)(C)O)/C)/CO)(C)C)O
InChI
InChI=1S/C40H56O5/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/h10-19,22,33-35,37,41-43,45H,23-27H2,1-9H3/b11-10+,16-12+,17-13+,28-14+,29-15+,30-18+,32-19-/t33-,34+,35?,37?,40+/m0/s1
InChIKey
WLCAZVWWKHIZSH-VJKOIMPYSA-N
Compound name
(3E,5E,7E,9E,11E,13E,15Z)-1-[(2R,4R)-2,4-dihydroxy-2,6,6-trimethylcyclohexyl]-16-(hydroxymethyl)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-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
1
Annotation Hits

1
References

0
Patents

616.4128 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.42008 250.7
[M+Na]+ 639.40202 254.0
[M-H]- 615.40552 248.2
[M+NH4]+ 634.44662 256.1
[M+K]+ 655.37596 242.2
[M+H-H2O]+ 599.41006 242.5
[M+HCOO]- 661.41100 247.9
[M+CH3COO]- 675.42665 258.9
[M+Na-2H]- 637.38747 236.3
[M]+ 616.41225 241.3
[M]- 616.41335 241.3
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.