PubChemLite - (3b,16a,20r)-25-acetoxy-3,16,20,22-tetrahydroxy-5-cucurbiten-11-one 3-glucoside (C38H62O12)

Structural Information

Molecular Formula

SMILES

CC(=O)OC(C)(C)CCC(C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)O)O)O

InChI

InChI=1S/C38H62O12/c1-19(40)50-33(2,3)15-14-25(42)38(9,47)31-22(41)16-35(6)24-12-10-20-21(37(24,8)26(43)17-36(31,35)7)11-13-27(34(20,4)5)49-32-30(46)29(45)28(44)23(18-39)48-32/h10,21-25,27-32,39,41-42,44-47H,11-18H2,1-9H3

InChIKey

MLRANCIIGOHULD-UHFFFAOYSA-N

Compound name

[5,6-dihydroxy-6-[16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] acetate

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]+	711.43141	251.8
[M+Na]+	733.41335	256.6
[M-H]-	709.41685	250.2
[M+NH4]+	728.45795	253.2
[M+K]+	749.38729	247.5
[M+H-H2O]+	693.42139	239.2
[M+HCOO]-	755.42233	254.9
[M+CH3COO]-	769.43798	276.9
[M+Na-2H]-	731.39880	271.9
[M]+	710.42358	257.0
[M]-	710.42468	257.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

711.43141

251.8

[M+Na]+

733.41335

256.6

[M-H]-

709.41685

250.2

[M+NH4]+

728.45795

253.2

[M+K]+

749.38729

247.5

[M+H-H2O]+

693.42139

239.2

[M+HCOO]-

755.42233

254.9

[M+CH3COO]-

769.43798

276.9

[M+Na-2H]-

731.39880

271.9

[M]+

710.42358

257.0

[M]-

710.42468

257.0

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

(3b,16a,20r)-25-acetoxy-3,16,20,22-tetrahydroxy-5-cucurbiten-11-one 3-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe