(3b,20r,22r)-3,20,27-trihydroxy-1-oxowitha-5,24-dienolide 3-glucoside (C34H50O11)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(=O)CC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)CO

InChI

InChI=1S/C34H50O11/c1-16-11-26(45-30(41)20(16)14-35)34(4,42)24-8-7-21-19-6-5-17-12-18(43-31-29(40)28(39)27(38)23(15-36)44-31)13-25(37)33(17,3)22(19)9-10-32(21,24)2/h5,18-19,21-24,26-29,31,35-36,38-40,42H,6-15H2,1-4H3

InChIKey

OJRQAQMTUKIJMK-UHFFFAOYSA-N

Compound name

2-[1-[10,13-dimethyl-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-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]+	635.342576	248.3
[M+Na]+	657.324518	251.5
[M-H]-	633.328024	243.4
[M+NH4]+	652.369123	248.8
[M+K]+	673.298458	248.8
[M+H-H2O]+	617.332560	237.6
[M+HCOO]-	679.333501	250.6
[M+CH3COO]-	693.349151	264.9
[M+Na-2H]-	655.309966	266.7
[M]+	634.33475142	251.1
[M]-	634.33584858	251.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.342576

248.3

[M+Na]+

657.324518

251.5

[M-H]-

633.328024

243.4

[M+NH4]+

652.369123

248.8

[M+K]+

673.298458

248.8

[M+H-H2O]+

617.332560

237.6

[M+HCOO]-

679.333501

250.6

[M+CH3COO]-

693.349151

264.9

[M+Na-2H]-

655.309966

266.7

[M]+

634.33475142

251.1

[M]-

634.33584858

251.1

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

(3b,20r,22r)-3,20,27-trihydroxy-1-oxowitha-5,24-dienolide 3-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe