PubChemLite - Antibiotic 6016 (C46H78O16)

Structural Information

Molecular Formula

SMILES

CC1CC(C(OC1C2CCC(O2)C3CC(C(O3)C4(CC(C5(O4)C(C(CC(O5)CC6C(C(C(C(O6)(C(C(=O)O)O)O)C)OC)C)OC)C)C)C)OC7CCC(C(O7)C)OC)(C)O)C

InChI

InChI=1S/C46H78O16/c1-22-17-23(2)44(9,50)61-38(22)32-14-13-31(56-32)35-20-36(57-37-16-15-30(52-10)28(7)55-37)41(58-35)43(8)21-24(3)46(62-43)26(5)34(53-11)19-29(59-46)18-33-25(4)39(54-12)27(6)45(51,60-33)40(47)42(48)49/h22-41,47,50-51H,13-21H2,1-12H3,(H,48,49)

InChIKey

AINDPXHXPBFFDG-UHFFFAOYSA-N

Compound name

2-hydroxy-2-[2-hydroxy-6-[[2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)oxolan-2-yl]-3-(5-methoxy-6-methyloxan-2-yl)oxyoxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-4-methoxy-3,5-dimethyloxan-2-yl]acetic 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]+	887.53628	278.2
[M+Na]+	909.51822	277.9
[M-H]-	885.52172	279.4
[M+NH4]+	904.56282	280.1
[M+K]+	925.49216	283.2
[M+H-H2O]+	869.52626	277.5
[M+HCOO]-	931.52720	280.9
[M+CH3COO]-	945.54285	283.8
[M+Na-2H]-	907.50367	301.7
[M]+	886.52845	283.7
[M]-	886.52955	283.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

887.53628

278.2

[M+Na]+

909.51822

277.9

[M-H]-

885.52172

279.4

[M+NH4]+

904.56282

280.1

[M+K]+

925.49216

283.2

[M+H-H2O]+

869.52626

277.5

[M+HCOO]-

931.52720

280.9

[M+CH3COO]-

945.54285

283.8

[M+Na-2H]-

907.50367

301.7

[M]+

886.52845

283.7

[M]-

886.52955

283.7

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

Antibiotic 6016

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe