PubChemLite - 51746-09-9 (C25H46N8O10)

Structural Information

Molecular Formula

SMILES

CC1C(CC(C(O1)OC2C(C(C(C(C2O)O)NC(=O)C(CC3CN=C(N3)N)NC(=O)NC(CC(C)C)C(=O)O)O)O)N)N

InChI

InChI=1S/C25H46N8O10/c1-8(2)4-14(22(39)40)32-25(41)31-13(5-10-7-29-24(28)30-10)21(38)33-15-16(34)18(36)20(19(37)17(15)35)43-23-12(27)6-11(26)9(3)42-23/h8-20,23,34-37H,4-7,26-27H2,1-3H3,(H,33,38)(H,39,40)(H3,28,29,30)(H2,31,32,41)

InChIKey

UDZJEGDQBWDMOF-UHFFFAOYSA-N

Compound name

2-[[3-(2-amino-4,5-dihydro-1H-imidazol-5-yl)-1-[[4-(3,5-diamino-6-methyloxan-2-yl)oxy-2,3,5,6-tetrahydroxycyclohexyl]amino]-1-oxopropan-2-yl]carbamoylamino]-4-methylpentanoic acid

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]+	619.34098	242.1
[M+Na]+	641.32292	239.9
[M-H]-	617.32642	236.8
[M+NH4]+	636.36752	241.8
[M+K]+	657.29686	244.6
[M+H-H2O]+	601.33096	225.1
[M+HCOO]-	663.33190	243.0
[M+CH3COO]-	677.34755	246.6
[M+Na-2H]-	639.30837	269.4
[M]+	618.33315	258.6
[M]-	618.33425	258.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.34098

242.1

[M+Na]+

641.32292

239.9

[M-H]-

617.32642

236.8

[M+NH4]+

636.36752

241.8

[M+K]+

657.29686

244.6

[M+H-H2O]+

601.33096

225.1

[M+HCOO]-

663.33190

243.0

[M+CH3COO]-

677.34755

246.6

[M+Na-2H]-

639.30837

269.4

[M]+

618.33315

258.6

[M]-

618.33425

258.6

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

51746-09-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe