PubChemLite - 6'-n-(2-phenylethyl)sisomicin (C27H45N5O7)

Structural Information

Molecular Formula

SMILES

CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(C=C(CO3)CNCCC4=CC=CC=C4)N)N)N)O

InChI

InChI=1S/C27H45N5O7/c1-27(35)14-37-26(21(34)24(27)31-2)39-23-18(29)11-17(28)22(20(23)33)38-25-19(30)10-16(13-36-25)12-32-9-8-15-6-4-3-5-7-15/h3-7,10,17-26,31-35H,8-9,11-14,28-30H2,1-2H3

InChIKey

CLSZVMOTQABOOV-UHFFFAOYSA-N

Compound name

2-[4,6-diamino-3-[[3-amino-5-[(2-phenylethylamino)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]+	552.33918	235.8
[M+Na]+	574.32112	234.1
[M-H]-	550.32462	242.4
[M+NH4]+	569.36572	235.3
[M+K]+	590.29506	234.0
[M+H-H2O]+	534.32916	224.8
[M+HCOO]-	596.33010	244.3
[M+CH3COO]-	610.34575	264.3
[M+Na-2H]-	572.30657	267.5
[M]+	551.33135	251.0
[M]-	551.33245	251.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.33918

235.8

[M+Na]+

574.32112

234.1

[M-H]-

550.32462

242.4

[M+NH4]+

569.36572

235.3

[M+K]+

590.29506

234.0

[M+H-H2O]+

534.32916

224.8

[M+HCOO]-

596.33010

244.3

[M+CH3COO]-

610.34575

264.3

[M+Na-2H]-

572.30657

267.5

[M]+

551.33135

251.0

[M]-

551.33245

251.0

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

6'-n-(2-phenylethyl)sisomicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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