PubChemLite - Antibiotic c 33196e7r (C28H40N2O8)

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)O)O

InChI

InChI=1S/C28H40N2O8/c1-14-8-7-9-15(2)27(35)30-21-13-19(31)12-20(24(21)34)26(37-6)18(5)11-22(32)23(33)16(3)10-17(4)25(14)38-28(29)36/h7-10,12-14,16,18,22-23,25-26,31-34H,11H2,1-6H3,(H2,29,36)(H,30,35)/b8-7+,15-9+,17-10+

InChIKey

LUQUURXCOZIMPI-DNQRXUEUSA-N

Compound name

[(4E,6E,10E)-13,14,20,22-tetrahydroxy-17-methoxy-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]+	533.28572	232.5
[M+Na]+	555.26766	237.6
[M-H]-	531.27116	228.6
[M+NH4]+	550.31226	232.6
[M+K]+	571.24160	235.0
[M+H-H2O]+	515.27570	229.9
[M+HCOO]-	577.27664	237.4
[M+CH3COO]-	591.29229	241.1
[M+Na-2H]-	553.25311	223.1
[M]+	532.27789	228.6
[M]-	532.27899	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.28572

232.5

[M+Na]+

555.26766

237.6

[M-H]-

531.27116

228.6

[M+NH4]+

550.31226

232.6

[M+K]+

571.24160

235.0

[M+H-H2O]+

515.27570

229.9

[M+HCOO]-

577.27664

237.4

[M+CH3COO]-

591.29229

241.1

[M+Na-2H]-

553.25311

223.1

[M]+

532.27789

228.6

[M]-

532.27899

228.6

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

Antibiotic c 33196e7r

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe