PubChemLite - 6'-n-tert-butylsisomicin (C23H45N5O7)

Structural Information

Molecular Formula

SMILES

CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(C=C(CO3)CNC(C)(C)C)N)N)N)O

InChI

InChI=1S/C23H45N5O7/c1-22(2,3)28-8-11-6-14(26)20(32-9-11)34-17-12(24)7-13(25)18(15(17)29)35-21-16(30)19(27-5)23(4,31)10-33-21/h6,12-21,27-31H,7-10,24-26H2,1-5H3

InChIKey

VENUMUIFOVRGNW-UHFFFAOYSA-N

Compound name

2-[4,6-diamino-3-[[3-amino-5-[(tert-butylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

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]+	504.33918	225.7
[M+Na]+	526.32112	225.0
[M-H]-	502.32462	229.7
[M+NH4]+	521.36572	228.0
[M+K]+	542.29506	226.3
[M+H-H2O]+	486.32916	217.6
[M+HCOO]-	548.33010	232.8
[M+CH3COO]-	562.34575	256.5
[M+Na-2H]-	524.30657	255.3
[M]+	503.33135	234.7
[M]-	503.33245	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.33918

225.7

[M+Na]+

526.32112

225.0

[M-H]-

502.32462

229.7

[M+NH4]+

521.36572

228.0

[M+K]+

542.29506

226.3

[M+H-H2O]+

486.32916

217.6

[M+HCOO]-

548.33010

232.8

[M+CH3COO]-

562.34575

256.5

[M+Na-2H]-

524.30657

255.3

[M]+

503.33135

234.7

[M]-

503.33245

234.7

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

6'-n-tert-butylsisomicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe