Chinenoside iv (C50H80O23)

Structural Information

Molecular Formula

SMILES

CC1=C(OC2C1C3(CCC4C(C3C2)CC(=O)C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)OC8C(C(C(CO8)O)O)O)O)O)C)C)C(CC(C)COC9C(C(C(C(O9)CO)O)O)O)CO

InChI

InChI=1S/C50H80O23/c1-19(15-65-46-41(63)37(59)36(58)31(14-52)71-46)9-21(13-51)43-20(2)33-30(70-43)12-25-23-11-27(53)26-10-22(5-7-49(26,3)24(23)6-8-50(25,33)4)69-48-42(64)38(60)44(73-47-40(62)35(57)29(55)17-67-47)32(72-48)18-68-45-39(61)34(56)28(54)16-66-45/h19,21-26,28-42,44-48,51-52,54-64H,5-18H2,1-4H3

InChIKey

VUAXPLNAPPGWDL-UHFFFAOYSA-N

Compound name

16-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-6-[1-hydroxy-4-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one

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]+	1049.516276	315.3
[M+Na]+	1071.498218	315.1
[M-H]-	1047.501724	312.7
[M+NH4]+	1066.542823	316.1
[M+K]+	1087.472158	321.6
[M+H-H2O]+	1031.506260	314.7
[M+HCOO]-	1093.507201	316.1
[M+CH3COO]-	1107.522851	318.1
[M+Na-2H]-	1069.483666	337.8
[M]+	1048.50845142	318.2
[M]-	1048.50954858	318.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1049.516276

315.3

[M+Na]+

1071.498218

315.1

[M-H]-

1047.501724

312.7

[M+NH4]+

1066.542823

316.1

[M+K]+

1087.472158

321.6

[M+H-H2O]+

1031.506260

314.7

[M+HCOO]-

1093.507201

316.1

[M+CH3COO]-

1107.522851

318.1

[M+Na-2H]-

1069.483666

337.8

[M]+

1048.50845142

318.2

[M]-

1048.50954858

318.2

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

Chinenoside iv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe