PubChemLite - Chembl1179045 (C20H35N5O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)N[C@@H]([C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N=C(N)N)NC(=O)C)[C@@H](CO)O

InChI

InChI=1S/C20H35N5O7/c1-3-4-5-6-7-8-15(29)25-17(13(28)10-26)18-16(23-11(2)27)12(24-20(21)22)9-14(32-18)19(30)31/h9,12-13,16-18,26,28H,3-8,10H2,1-2H3,(H,23,27)(H,25,29)(H,30,31)(H4,21,22,24)/t12-,13+,16+,17+,18+/m0/s1

InChIKey

IFABYPAOZSRUCY-NYMASUJMSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2S)-2,3-dihydroxy-1-(octanoylamino)propyl]-3,4-dihydro-2H-pyran-6-carboxylic 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]+	458.26094	212.9
[M+Na]+	480.24288	210.0
[M-H]-	456.24638	211.7
[M+NH4]+	475.28748	209.7
[M+K]+	496.21682	211.5
[M+H-H2O]+	440.25092	203.3
[M+HCOO]-	502.25186	226.8
[M+CH3COO]-	516.26751	246.9
[M+Na-2H]-	478.22833	204.7
[M]+	457.25311	209.2
[M]-	457.25421	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.26094

212.9

[M+Na]+

480.24288

210.0

[M-H]-

456.24638

211.7

[M+NH4]+

475.28748

209.7

[M+K]+

496.21682

211.5

[M+H-H2O]+

440.25092

203.3

[M+HCOO]-

502.25186

226.8

[M+CH3COO]-

516.26751

246.9

[M+Na-2H]-

478.22833

204.7

[M]+

457.25311

209.2

[M]-

457.25421

209.2

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

Chembl1179045

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe