PubChemLite - Bovopurpuroside (C31H44O10)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=COC(=O)C=C6)O)O)C)C=O)O)OC)O

InChI

InChI=1S/C31H44O10/c1-16-25(35)27(38-3)26(36)28(40-16)41-19-8-11-30(15-32)18(12-19)5-6-21-20(30)9-10-29(2)24(22(33)13-31(21,29)37)17-4-7-23(34)39-14-17/h4,7,14-16,18-22,24-28,33,35-37H,5-6,8-13H2,1-3H3

InChIKey

VAASSPZOHNNMJH-UHFFFAOYSA-N

Compound name

3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14,16-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[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]+	577.30074	233.0
[M+Na]+	599.28268	235.4
[M-H]-	575.28618	238.5
[M+NH4]+	594.32728	241.2
[M+K]+	615.25662	234.9
[M+H-H2O]+	559.29072	225.3
[M+HCOO]-	621.29166	229.5
[M+CH3COO]-	635.30731	252.2
[M+Na-2H]-	597.26813	229.7
[M]+	576.29291	229.9
[M]-	576.29401	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.30074

233.0

[M+Na]+

599.28268

235.4

[M-H]-

575.28618

238.5

[M+NH4]+

594.32728

241.2

[M+K]+

615.25662

234.9

[M+H-H2O]+

559.29072

225.3

[M+HCOO]-

621.29166

229.5

[M+CH3COO]-

635.30731

252.2

[M+Na-2H]-

597.26813

229.7

[M]+

576.29291

229.9

[M]-

576.29401

229.9

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

Bovopurpuroside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe