PubChemLite - (2s)-2-[[2-bromo-6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]butanedioic acid (C17H13BrF3NO6)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C(C=C1)C(=C(C=C2)Br)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(F)(F)F

InChI

InChI=1S/C17H13BrF3NO6/c1-28-11-5-3-7-8(14(11)17(19,20)21)2-4-9(18)13(7)15(25)22-10(16(26)27)6-12(23)24/h2-5,10H,6H2,1H3,(H,22,25)(H,23,24)(H,26,27)/t10-/m0/s1

InChIKey

VRJCTMWMFYEYOM-JTQLQIEISA-N

Compound name

(2S)-2-[[2-bromo-6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]butanedioic 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]+	463.99510	194.2
[M+Na]+	485.97704	202.7
[M-H]-	461.98054	194.5
[M+NH4]+	481.02164	205.4
[M+K]+	501.95098	191.6
[M+H-H2O]+	445.98508	190.2
[M+HCOO]-	507.98602	204.2
[M+CH3COO]-	522.00167	226.5
[M+Na-2H]-	483.96249	193.5
[M]+	462.98727	210.6
[M]-	462.98837	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.99510

194.2

[M+Na]+

485.97704

202.7

[M-H]-

461.98054

194.5

[M+NH4]+

481.02164

205.4

[M+K]+

501.95098

191.6

[M+H-H2O]+

445.98508

190.2

[M+HCOO]-

507.98602

204.2

[M+CH3COO]-

522.00167

226.5

[M+Na-2H]-

483.96249

193.5

[M]+

462.98727

210.6

[M]-

462.98837

210.6

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

(2s)-2-[[2-bromo-6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]butanedioic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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