Thesinine 4'-o-glucoside (C23H31NO8)

Structural Information

Molecular Formula

SMILES

C1CC2C(CCN2C1)COC(=O)/C=C/C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O

InChI

InChI=1S/C23H31NO8/c25-12-18-20(27)21(28)22(29)23(32-18)31-16-6-3-14(4-7-16)5-8-19(26)30-13-15-9-11-24-10-1-2-17(15)24/h3-8,15,17-18,20-23,25,27-29H,1-2,9-13H2/b8-5+

InChIKey

VRWXOVDCMDXQDO-VMPITWQZSA-N

Compound name

2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl (E)-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate

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]+	450.212236	203.8
[M+Na]+	472.194178	205.0
[M-H]-	448.197684	207.5
[M+NH4]+	467.238783	211.3
[M+K]+	488.168118	202.4
[M+H-H2O]+	432.202220	197.2
[M+HCOO]-	494.203161	211.4
[M+CH3COO]-	508.218811	221.9
[M+Na-2H]-	470.179626	196.8
[M]+	449.20441142	201.1
[M]-	449.20550858	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.212236

203.8

[M+Na]+

472.194178

205.0

[M-H]-

448.197684

207.5

[M+NH4]+

467.238783

211.3

[M+K]+

488.168118

202.4

[M+H-H2O]+

432.202220

197.2

[M+HCOO]-

494.203161

211.4

[M+CH3COO]-

508.218811

221.9

[M+Na-2H]-

470.179626

196.8

[M]+

449.20441142

201.1

[M]-

449.20550858

201.1

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

Thesinine 4'-o-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe