PubChemLite - Vinaginsenoside r13 (C48H84O20)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C(C)(CCC(C(C)(C)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C

InChI

InChI=1S/C48H84O20/c1-43(2)26-10-15-46(6)27(45(26,5)13-12-29(43)66-42-39(36(59)33(56)25(20-51)65-42)67-40-37(60)34(57)31(54)23(18-49)63-40)17-22(52)30-21(9-14-47(30,46)7)48(8,16-11-28(53)44(3,4)62)68-41-38(61)35(58)32(55)24(19-50)64-41/h21-42,49-62H,9-20H2,1-8H3

InChIKey

IXHBKLVSPJTPAA-UHFFFAOYSA-N

Compound name

2-[2-[[17-[5,6-dihydroxy-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-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]+	981.56288	302.0
[M+Na]+	1003.5448	304.2
[M-H]-	979.54832	298.9
[M+NH4]+	998.58942	302.4
[M+K]+	1019.5188	300.5
[M+H-H2O]+	963.55286	295.7
[M+HCOO]-	1025.5538	302.9
[M+CH3COO]-	1039.5695	305.4
[M+Na-2H]-	1001.5303	325.9
[M]+	980.55505	301.1
[M]-	980.55615	301.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

981.56288

302.0

[M+Na]+

1003.5448

304.2

[M-H]-

979.54832

298.9

[M+NH4]+

998.58942

302.4

[M+K]+

1019.5188

300.5

[M+H-H2O]+

963.55286

295.7

[M+HCOO]-

1025.5538

302.9

[M+CH3COO]-

1039.5695

305.4

[M+Na-2H]-

1001.5303

325.9

[M]+

980.55505

301.1

[M]-

980.55615

301.2

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

Vinaginsenoside r13

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe