PubChemLite - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] (C34H52O12)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC7C(C(C(CO7)O)O)O)O)O

InChI

InChI=1S/C34H52O12/c1-16-25(37)27(39)29(46-30-28(40)26(38)23(35)15-43-30)31(44-16)45-19-6-9-32(2)18(13-19)4-5-22-21(32)7-10-33(3)20(8-11-34(22,33)41)17-12-24(36)42-14-17/h12,16,18-23,25-31,35,37-41H,4-11,13-15H2,1-3H3

InChIKey

MNZAIHQSWNCDQA-UHFFFAOYSA-N

Compound name

3-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

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]+	653.35318	255.0
[M+Na]+	675.33512	256.4
[M-H]-	651.33862	250.3
[M+NH4]+	670.37972	255.2
[M+K]+	691.30906	259.9
[M+H-H2O]+	635.34316	246.0
[M+HCOO]-	697.34410	256.7
[M+CH3COO]-	711.35975	260.3
[M+Na-2H]-	673.32057	270.8
[M]+	652.34535	254.9
[M]-	652.34645	254.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.35318

255.0

[M+Na]+

675.33512

256.4

[M-H]-

651.33862

250.3

[M+NH4]+

670.37972

255.2

[M+K]+

691.30906

259.9

[M+H-H2O]+

635.34316

246.0

[M+HCOO]-

697.34410

256.7

[M+CH3COO]-

711.35975

260.3

[M+Na-2H]-

673.32057

270.8

[M]+

652.34535

254.9

[M]-

652.34645

254.9

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

Uzarigenin 3-[xylosyl-(1->2)-rhamnoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe