CID 442057

Mascaroside

Structural Information

Molecular Formula
C26H36O11
SMILES
C[C@@]12CC(=O)C3=C([C@H]1CC[C@]45[C@H]2[C@H](C[C@H](C4)[C@]([C@@H]5O)(CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)C=CO3
InChI
InChI=1S/C26H36O11/c1-24-8-15(29)20-12(3-5-35-20)13(24)2-4-25-7-11(6-14(28)21(24)25)26(34,23(25)33)10-36-22-19(32)18(31)17(30)16(9-27)37-22/h3,5,11,13-14,16-19,21-23,27-28,30-34H,2,4,6-10H2,1H3/t11-,13-,14+,16-,17-,18+,19-,21+,22-,23-,24-,25-,26+/m1/s1
InChIKey
SJBDVPKAXKLGPV-UKNYEQEFSA-N
Compound name
(1R,4S,12R,13S,14S,16S,17R,18R)-14,17,18-trihydroxy-12-methyl-17-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-10-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

524.22577 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.233046 215.8
[M+Na]+ 547.214988 219.2
[M-H]- 523.218494 216.0
[M+NH4]+ 542.259593 227.7
[M+K]+ 563.188928 217.8
[M+H-H2O]+ 507.223030 213.2
[M+HCOO]- 569.223971 210.1
[M+CH3COO]- 583.239621 219.6
[M+Na-2H]- 545.200436 238.6
[M]+ 524.22522142 214.5
[M]- 524.22631858 214.5
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

patents stripe