PubChemLite - Vinaginsenoside r12 (C36H64O11)

Structural Information

Molecular Formula

SMILES

CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C(C)(CCC(C(C)(C)O)O)O)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C

InChI

InChI=1S/C36H64O11/c1-31(2)23(39)10-12-33(5)22-15-19(38)25-18(36(8,45)14-11-24(40)32(3,4)44)9-13-34(25,6)35(22,7)16-20(29(31)33)46-30-28(43)27(42)26(41)21(17-37)47-30/h18-30,37-45H,9-17H2,1-8H3

InChIKey

NUGXFAXZOUMRFJ-UHFFFAOYSA-N

Compound name

2-[[3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-(2,5,6-trihydroxy-6-methylheptan-2-yl)-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]+	673.45218	248.2
[M+Na]+	695.43412	252.8
[M-H]-	671.43762	244.7
[M+NH4]+	690.47872	249.1
[M+K]+	711.40806	246.1
[M+H-H2O]+	655.44216	235.9
[M+HCOO]-	717.44310	250.9
[M+CH3COO]-	731.45875	267.4
[M+Na-2H]-	693.41957	267.8
[M]+	672.44435	250.2
[M]-	672.44545	250.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

673.45218

248.2

[M+Na]+

695.43412

252.8

[M-H]-

671.43762

244.7

[M+NH4]+

690.47872

249.1

[M+K]+

711.40806

246.1

[M+H-H2O]+

655.44216

235.9

[M+HCOO]-

717.44310

250.9

[M+CH3COO]-

731.45875

267.4

[M+Na-2H]-

693.41957

267.8

[M]+

672.44435

250.2

[M]-

672.44545

250.2

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

Vinaginsenoside r12

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe