CID 11767516

2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexenyl)-2,4,6,8,10,12,14,16,18,20-henicosadecaenoic acid beta-d-glucopyranosyl ester

Structural Information

Molecular Formula
C41H56O7
SMILES
CC1=C(C(CCC1)(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(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C)/C
InChI
InChI=1S/C41H56O7/c1-28(15-9-10-16-29(2)18-12-20-31(4)24-25-34-32(5)23-14-26-41(34,7)8)17-11-19-30(3)21-13-22-33(6)39(46)48-40-38(45)37(44)36(43)35(27-42)47-40/h9-13,15-22,24-25,35-38,40,42-45H,14,23,26-27H2,1-8H3/b10-9+,17-11+,18-12+,21-13+,25-24+,28-15+,29-16+,30-19+,31-20+,33-22+/t35-,36-,37+,38-,40+/m1/s1
InChIKey
YSGAYBLYIWOPCW-JMMITHPASA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.4026 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.40988 262.2
[M+Na]+ 683.39182 251.4
[M-H]- 659.39532 243.7
[M+NH4]+ 678.43642 247.8
[M+K]+ 699.36576 251.0
[M+H-H2O]+ 643.39986 256.3
[M+HCOO]- 705.40080 252.3
[M+CH3COO]- 719.41645 268.1
[M+Na-2H]- 681.37727 244.1
[M]+ 660.40205 235.8
[M]- 660.40315 235.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.