PubChemLite - Antibiotic c 33196e5r (C29H42N2O8)

Structural Information

Molecular Formula

SMILES

CC1CC(C(C(/C=C(/C(C(/C=C/C=C(/C(=O)NC2=CC(=CC(=C2O)C1OC)O)\C)C)OC(=O)N)\C)C)OC)O

InChI

InChI=1S/C29H42N2O8/c1-15-9-8-10-16(2)28(35)31-22-14-20(32)13-21(24(22)34)26(37-6)19(5)12-23(33)27(38-7)18(4)11-17(3)25(15)39-29(30)36/h8-11,13-15,18-19,23,25-27,32-34H,12H2,1-7H3,(H2,30,36)(H,31,35)/b9-8+,16-10+,17-11+

InChIKey

SFKXIJQVUXIGAF-YCLRECCWSA-N

Compound name

[(4E,6E,10E)-14,20,22-trihydroxy-13,17-dimethoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate

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]+	547.30138	235.6
[M+Na]+	569.28332	240.7
[M-H]-	545.28682	232.9
[M+NH4]+	564.32792	235.9
[M+K]+	585.25726	238.5
[M+H-H2O]+	529.29136	232.6
[M+HCOO]-	591.29230	241.7
[M+CH3COO]-	605.30795	245.5
[M+Na-2H]-	567.26877	226.2
[M]+	546.29355	233.7
[M]-	546.29465	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.30138

235.6

[M+Na]+

569.28332

240.7

[M-H]-

545.28682

232.9

[M+NH4]+

564.32792

235.9

[M+K]+

585.25726

238.5

[M+H-H2O]+

529.29136

232.6

[M+HCOO]-

591.29230

241.7

[M+CH3COO]-

605.30795

245.5

[M+Na-2H]-

567.26877

226.2

[M]+

546.29355

233.7

[M]-

546.29465

233.7

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

Antibiotic c 33196e5r

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe