PubChemLite - Pisumoside a (C38H62O21)

Structural Information

Molecular Formula

SMILES

CC12CCCC(C1C(C(C34C2CCC(C3)(C(C4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)(C)C(=O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O

InChI

InChI=1S/C38H62O21/c1-35-5-3-6-36(2,34(52)59-33-28(24(47)21(44)17(11-41)57-33)58-32-26(49)23(46)20(43)16(10-40)56-32)29(35)27(50)30(51)37-8-14(38(53,13-37)7-4-18(35)37)12-54-31-25(48)22(45)19(42)15(9-39)55-31/h14-33,39-51,53H,3-13H2,1-2H3

InChIKey

KOGDNIPXKVTMKI-UHFFFAOYSA-N

Compound name

[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 2,3,13-trihydroxy-5,9-dimethyl-14-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

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]+	855.38564	275.5
[M+Na]+	877.36758	275.6
[M-H]-	853.37108	270.3
[M+NH4]+	872.41218	275.0
[M+K]+	893.34152	275.8
[M+H-H2O]+	837.37562	270.7
[M+HCOO]-	899.37656	276.1
[M+CH3COO]-	913.39221	279.2
[M+Na-2H]-	875.35303	297.4
[M]+	854.37781	272.0
[M]-	854.37891	272.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

855.38564

275.5

[M+Na]+

877.36758

275.6

[M-H]-

853.37108

270.3

[M+NH4]+

872.41218

275.0

[M+K]+

893.34152

275.8

[M+H-H2O]+

837.37562

270.7

[M+HCOO]-

899.37656

276.1

[M+CH3COO]-

913.39221

279.2

[M+Na-2H]-

875.35303

297.4

[M]+

854.37781

272.0

[M]-

854.37891

272.0

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

Pisumoside a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe