PubChemLite - Bdbm4999 (C19H32N2O4)

Structural Information

Molecular Formula

SMILES

CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C[C@@H]([C@H]2NC(=O)C)N)C(=O)O

InChI

InChI=1S/C19H32N2O4/c1-3-15(9-13-7-5-4-6-8-13)25-17-11-14(19(23)24)10-16(20)18(17)21-12(2)22/h11,13,15-18H,3-10,20H2,1-2H3,(H,21,22)(H,23,24)/t15-,16-,17+,18+/m0/s1

InChIKey

AQRGYVZHOSSLOY-WNRNVDISSA-N

Compound name

(3R,4R,5S)-4-acetamido-5-amino-3-[(2S)-1-cyclohexylbutan-2-yl]oxycyclohexene-1-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]+	353.24348	186.8
[M+Na]+	375.22542	186.2
[M-H]-	351.22892	189.4
[M+NH4]+	370.27002	197.5
[M+K]+	391.19936	184.1
[M+H-H2O]+	335.23346	178.8
[M+HCOO]-	397.23440	200.3
[M+CH3COO]-	411.25005	218.7
[M+Na-2H]-	373.21087	181.3
[M]+	352.23565	179.9
[M]-	352.23675	179.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.24348

186.8

[M+Na]+

375.22542

186.2

[M-H]-

351.22892

189.4

[M+NH4]+

370.27002

197.5

[M+K]+

391.19936

184.1

[M+H-H2O]+

335.23346

178.8

[M+HCOO]-

397.23440

200.3

[M+CH3COO]-

411.25005

218.7

[M+Na-2H]-

373.21087

181.3

[M]+

352.23565

179.9

[M]-

352.23675

179.9

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

Bdbm4999

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe