PubChemLite - Chembl1179052 (C17H30N4O5)

Structural Information

Molecular Formula

SMILES

CCCCCO[C@H](CC)[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N=C(N)N)NC(=O)C

InChI

InChI=1S/C17H30N4O5/c1-4-6-7-8-25-12(5-2)15-14(20-10(3)22)11(21-17(18)19)9-13(26-15)16(23)24/h9,11-12,14-15H,4-8H2,1-3H3,(H,20,22)(H,23,24)(H4,18,19,21)/t11-,12+,14+,15-/m0/s1

InChIKey

OHIRTYDBPXMEBD-MXYBEHONSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R)-1-pentoxypropyl]-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]+	371.22890	193.5
[M+Na]+	393.21084	194.3
[M-H]-	369.21434	195.5
[M+NH4]+	388.25544	202.4
[M+K]+	409.18478	194.8
[M+H-H2O]+	353.21888	184.7
[M+HCOO]-	415.21982	211.8
[M+CH3COO]-	429.23547	230.6
[M+Na-2H]-	391.19629	188.9
[M]+	370.22107	192.4
[M]-	370.22217	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.22890

193.5

[M+Na]+

393.21084

194.3

[M-H]-

369.21434

195.5

[M+NH4]+

388.25544

202.4

[M+K]+

409.18478

194.8

[M+H-H2O]+

353.21888

184.7

[M+HCOO]-

415.21982

211.8

[M+CH3COO]-

429.23547

230.6

[M+Na-2H]-

391.19629

188.9

[M]+

370.22107

192.4

[M]-

370.22217

192.4

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

Chembl1179052

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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