Medicoside i (C52H84O22)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C

InChI

InChI=1S/C52H84O22/c1-47(2)13-15-52(46(66)74-43-39(65)36(62)34(60)27(18-53)69-43)16-14-50(5)23(24(52)17-47)7-8-30-48(3)11-10-31(49(4,22-55)29(48)9-12-51(30,50)6)71-44-40(33(59)26(57)21-68-44)73-45-41(37(63)35(61)28(19-54)70-45)72-42-38(64)32(58)25(56)20-67-42/h7,24-45,53-65H,8-22H2,1-6H3

InChIKey

OKEVWDLMMSVZPI-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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]+	1061.5527	326.0
[M+Na]+	1083.5346	326.9
[M-H]-	1059.5381	320.9
[M+NH4]+	1078.5792	325.5
[M+K]+	1099.5086	319.3
[M+H-H2O]+	1043.5427	322.2
[M+HCOO]-	1105.5436	325.6
[M+CH3COO]-	1119.5593	327.4
[M+Na-2H]-	1081.5201	351.1
[M]+	1060.5449	327.1
[M]-	1060.5459	327.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1061.5527

326.0

[M+Na]+

1083.5346

326.9

[M-H]-

1059.5381

320.9

[M+NH4]+

1078.5792

325.5

[M+K]+

1099.5086

319.3

[M+H-H2O]+

1043.5427

322.2

[M+HCOO]-

1105.5436

325.6

[M+CH3COO]-

1119.5593

327.4

[M+Na-2H]-

1081.5201

351.1

[M]+

1060.5449

327.1

[M]-

1060.5459

327.1

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

Medicoside i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe