PubChemLite - Bdbm5000 (C20H34N2O4)

Structural Information

Molecular Formula

SMILES

CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C[C@@H]([C@H]2NC(=O)C)N)C(=O)O

InChI

InChI=1S/C20H34N2O4/c1-3-16(10-9-14-7-5-4-6-8-14)26-18-12-15(20(24)25)11-17(21)19(18)22-13(2)23/h12,14,16-19H,3-11,21H2,1-2H3,(H,22,23)(H,24,25)/t16-,17-,18+,19+/m0/s1

InChIKey

WEUWRQVKQNNAEK-INDMIFKZSA-N

Compound name

(3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-1-cyclohexylpentan-3-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]+	367.25914	191.2
[M+Na]+	389.24108	190.1
[M-H]-	365.24458	193.5
[M+NH4]+	384.28568	201.3
[M+K]+	405.21502	187.8
[M+H-H2O]+	349.24912	183.0
[M+HCOO]-	411.25006	204.3
[M+CH3COO]-	425.26571	221.7
[M+Na-2H]-	387.22653	185.1
[M]+	366.25131	184.5
[M]-	366.25241	184.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.25914

191.2

[M+Na]+

389.24108

190.1

[M-H]-

365.24458

193.5

[M+NH4]+

384.28568

201.3

[M+K]+

405.21502

187.8

[M+H-H2O]+

349.24912

183.0

[M+HCOO]-

411.25006

204.3

[M+CH3COO]-

425.26571

221.7

[M+Na-2H]-

387.22653

185.1

[M]+

366.25131

184.5

[M]-

366.25241

184.5

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

Bdbm5000

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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