PubChemLite - 2-[2-[[1-oxo-3-sulfanyl-1-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-sulfanyl-n-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide (C20H38N4O12S2)

Structural Information

Molecular Formula

SMILES

C(CNC(CS)C(=O)NC1C(C(C(OC1O)CO)O)O)NC(CS)C(=O)NC2C(C(C(OC2O)CO)O)O

InChI

InChI=1S/C20H38N4O12S2/c25-3-9-13(27)15(29)11(19(33)35-9)23-17(31)7(5-37)21-1-2-22-8(6-38)18(32)24-12-16(30)14(28)10(4-26)36-20(12)34/h7-16,19-22,25-30,33-34,37-38H,1-6H2,(H,23,31)(H,24,32)

InChIKey

IVVMUDYMEWBCLV-UHFFFAOYSA-N

Compound name

2-[2-[[1-oxo-3-sulfanyl-1-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-sulfanyl-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide

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]+	591.20003	239.3
[M+Na]+	613.18197	240.9
[M-H]-	589.18547	235.4
[M+NH4]+	608.22657	240.8
[M+K]+	629.15591	241.5
[M+H-H2O]+	573.19001	229.7
[M+HCOO]-	635.19095	242.3
[M+CH3COO]-	649.20660	258.1
[M+Na-2H]-	611.16742	269.7
[M]+	590.19220	258.3
[M]-	590.19330	258.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.20003

239.3

[M+Na]+

613.18197

240.9

[M-H]-

589.18547

235.4

[M+NH4]+

608.22657

240.8

[M+K]+

629.15591

241.5

[M+H-H2O]+

573.19001

229.7

[M+HCOO]-

635.19095

242.3

[M+CH3COO]-

649.20660

258.1

[M+Na-2H]-

611.16742

269.7

[M]+

590.19220

258.3

[M]-

590.19330

258.3

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

2-[2-[[1-oxo-3-sulfanyl-1-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-sulfanyl-n-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe