PubChemLite - Glucostrebloside (C37H56O15)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)OC)OC7C(C(C(C(O7)CO)O)O)O

InChI

InChI=1S/C37H56O15/c1-18-29(52-32-28(43)27(42)26(41)24(15-38)51-32)30(46-3)31(47-4)33(49-18)50-20-5-10-35(17-39)22-6-9-34(2)21(19-13-25(40)48-16-19)8-12-37(34,45)23(22)7-11-36(35,44)14-20/h13,17-18,20-24,26-33,38,41-45H,5-12,14-16H2,1-4H3

InChIKey

JZEOYNBUBJAENE-UHFFFAOYSA-N

Compound name

3-[3,4-dimethoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	741.36922	264.8
[M+Na]+	763.35116	266.1
[M-H]-	739.35466	260.9
[M+NH4]+	758.39576	264.9
[M+K]+	779.32510	267.0
[M+H-H2O]+	723.35920	256.6
[M+HCOO]-	785.36014	266.3
[M+CH3COO]-	799.37579	269.6
[M+Na-2H]-	761.33661	280.8
[M]+	740.36139	263.6
[M]-	740.36249	263.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

741.36922

264.8

[M+Na]+

763.35116

266.1

[M-H]-

739.35466

260.9

[M+NH4]+

758.39576

264.9

[M+K]+

779.32510

267.0

[M+H-H2O]+

723.35920

256.6

[M+HCOO]-

785.36014

266.3

[M+CH3COO]-

799.37579

269.6

[M+Na-2H]-

761.33661

280.8

[M]+

740.36139

263.6

[M]-

740.36249

263.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Glucostrebloside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe