CID 16745401

(3s,5r,6s,7e,9x)-7-megastigmene-3,6,9-triol 9-glucoside

Structural Information

Molecular Formula
C19H34O8
SMILES
CC1CC(CC(C1(/C=C/C(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C)O
InChI
InChI=1S/C19H34O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-17,20-25H,7-9H2,1-4H3/b6-5+
InChIKey
MRPDHXXPDCVBPQ-AATRIKPKSA-N
Compound name
2-[(E)-4-(1,4-dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

0
Patents

390.22537 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.23265 191.4
[M+Na]+ 413.21459 194.8
[M-H]- 389.21809 190.0
[M+NH4]+ 408.25919 202.0
[M+K]+ 429.18853 193.5
[M+H-H2O]+ 373.22263 187.8
[M+HCOO]- 435.22357 195.8
[M+CH3COO]- 449.23922 211.8
[M+Na-2H]- 411.20004 187.8
[M]+ 390.22482 188.0
[M]- 390.22592 188.0
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.