PubChemLite - Sodium carriomycin (C47H80O15)

Structural Information

Molecular Formula

SMILES

CC1CC(C(OC1C2CCC(O2)C3CCC(O3)C4(C(C(C5(O4)C(C(CC(O5)CC6C(C(C(C(O6)(C(C)C(=O)O)O)C)OC7CCC(C(O7)C)OC)C)OC)C)C)OC)C)(C)O)C

InChI

InChI=1S/C47H80O15/c1-23-20-24(2)45(10,50)61-40(23)35-15-14-33(56-35)34-16-18-38(57-34)44(9)42(54-13)28(6)47(62-44)26(4)37(53-12)22-31(59-47)21-36-25(3)41(27(5)46(51,60-36)29(7)43(48)49)58-39-19-17-32(52-11)30(8)55-39/h23-42,50-51H,14-22H2,1-13H3,(H,48,49)

InChIKey

XVEWEQLVOJZMCV-UHFFFAOYSA-N

Compound name

2-[2-hydroxy-6-[[2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-4-(5-methoxy-6-methyloxan-2-yl)oxy-3,5-dimethyloxan-2-yl]propanoic acid

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]+	885.55702	278.1
[M+Na]+	907.53896	278.0
[M-H]-	883.54246	279.5
[M+NH4]+	902.58356	280.0
[M+K]+	923.51290	282.6
[M+H-H2O]+	867.54700	277.2
[M+HCOO]-	929.54794	280.9
[M+CH3COO]-	943.56359	283.7
[M+Na-2H]-	905.52441	301.9
[M]+	884.54919	284.3
[M]-	884.55029	284.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

885.55702

278.1

[M+Na]+

907.53896

278.0

[M-H]-

883.54246

279.5

[M+NH4]+

902.58356

280.0

[M+K]+

923.51290

282.6

[M+H-H2O]+

867.54700

277.2

[M+HCOO]-

929.54794

280.9

[M+CH3COO]-

943.56359

283.7

[M+Na-2H]-

905.52441

301.9

[M]+

884.54919

284.3

[M]-

884.55029

284.3

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

Sodium carriomycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe