PubChemLite - Boholmycin (C27H48N4O21)

Structural Information

Molecular Formula

SMILES

CNC1C(C(COC1OC2C(C(C(C(C2OC(=O)N)O)OC(=O)N)OC3C(C(C(C(O3)CO)O)N)O)O)OC4C(C(C(C(O4)C(CO)O)O)O)O)O

InChI

InChI=1S/C27H48N4O21/c1-31-9-11(36)7(47-25-15(40)13(38)14(39)18(48-25)5(34)2-32)4-45-23(9)49-19-16(41)20(22(52-27(30)44)17(42)21(19)51-26(29)43)50-24-12(37)8(28)10(35)6(3-33)46-24/h5-25,31-42H,2-4,28H2,1H3,(H2,29,43)(H2,30,44)

InChIKey

JPGBWUBDJIISRF-UHFFFAOYSA-N

Compound name

[4-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-carbamoyloxy-2-[5-[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-3-(methylamino)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl] 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]+	765.28838	259.4
[M+Na]+	787.27032	255.5
[M-H]-	763.27382	254.7
[M+NH4]+	782.31492	258.5
[M+K]+	803.24426	261.0
[M+H-H2O]+	747.27836	252.6
[M+HCOO]-	809.27930	259.6
[M+CH3COO]-	823.29495	263.0
[M+Na-2H]-	785.25577	293.3
[M]+	764.28055	260.4
[M]-	764.28165	260.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.28838

259.4

[M+Na]+

787.27032

255.5

[M-H]-

763.27382

254.7

[M+NH4]+

782.31492

258.5

[M+K]+

803.24426

261.0

[M+H-H2O]+

747.27836

252.6

[M+HCOO]-

809.27930

259.6

[M+CH3COO]-

823.29495

263.0

[M+Na-2H]-

785.25577

293.3

[M]+

764.28055

260.4

[M]-

764.28165

260.4

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

Boholmycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe