CID 25137698

1'-beta-glucopyranosyl-3,4,3',4'-tetradehydro-1', 2'-dihydro-beta,psi-caroten-2-one

Structural Information

Molecular Formula
C46H62O7
SMILES
CC1=C(C(C(=O)C=C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C)/C
InChI
InChI=1S/C46H62O7/c1-32(17-11-12-18-33(2)20-15-24-36(5)26-28-38-37(6)27-29-40(48)46(38,9)10)19-13-21-34(3)22-14-23-35(4)25-16-30-45(7,8)53-44-43(51)42(50)41(49)39(31-47)52-44/h11-29,39,41-44,47,49-51H,30-31H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,28-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t39-,41-,42+,43-,44+/m1/s1
InChIKey
WCJRTUFWFLRDJF-PHTQYGCTSA-N
Compound name
5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethyl-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.4495 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.45678 247.2
[M+Na]+ 749.43872 257.5
[M-H]- 725.44222 251.1
[M+NH4]+ 744.48332 255.2
[M+K]+ 765.41266 257.8
[M+H-H2O]+ 709.44676 247.5
[M+HCOO]- 771.44770 261.2
[M+CH3COO]- 785.46335 281.8
[M+Na-2H]- 747.42417 235.0
[M]+ 726.44895 244.5
[M]- 726.45005 244.5
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.