PubChemLite - Notoginsenoside t1 (C36H60O10)

Structural Information

Molecular Formula

SMILES

C/C(=C\C(C1C(O1)(C)C)O)/C2CCC3(C2C(CC4C3(CC(C5C4(CCC(C5(C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C

InChI

InChI=1S/C36H60O10/c1-17(13-20(39)30-33(4,5)46-30)18-9-12-35(7)25(18)19(38)14-23-34(6)11-10-24(40)32(2,3)29(34)21(15-36(23,35)8)44-31-28(43)27(42)26(41)22(16-37)45-31/h13,18-31,37-43H,9-12,14-16H2,1-8H3/b17-13+

InChIKey

OUICDHFBMJCDTL-GHRIWEEISA-N

Compound name

2-[[17-[(E)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	653.42592	237.5
[M+Na]+	675.40786	241.6
[M+NH4]+	670.45246	246.8
[M+K]+	691.38180	252.1
[M-H]-	651.41136	246.6
[M+Na-2H]-	673.39331	259.6
[M]+	652.41809	242.1
[M]-	652.41919	242.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.42592

237.5

[M+Na]+

675.40786

241.6

[M+NH4]+

670.45246

246.8

[M+K]+

691.38180

252.1

[M-H]-

651.41136

246.6

[M+Na-2H]-

673.39331

259.6

[M]+

652.41809

242.1

[M]-

652.41919

242.1

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

Notoginsenoside t1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe