PubChemLite - Ccris 3565 (C20H25FN2O8)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@H](C(=O)O)NC(=O)[C@@H](CC1=CC(=CC=C1)F)NC(=O)C)C(C(=O)OC)C(=O)OC

InChI

InChI=1S/C20H25FN2O8/c1-10(15(19(28)30-3)20(29)31-4)16(18(26)27)23-17(25)14(22-11(2)24)9-12-6-5-7-13(21)8-12/h5-8,10,14-16H,9H2,1-4H3,(H,22,24)(H,23,25)(H,26,27)/t10-,14+,16+/m0/s1

InChIKey

FJUZEZRZKVMAMD-DRZCJDIDSA-N

Compound name

(2R,3S)-2-[[(2R)-2-acetamido-3-(3-fluorophenyl)propanoyl]amino]-5-methoxy-4-methoxycarbonyl-3-methyl-5-oxopentanoic 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]+	441.16678	199.5
[M+Na]+	463.14872	199.4
[M-H]-	439.15222	199.1
[M+NH4]+	458.19332	209.6
[M+K]+	479.12266	201.5
[M+H-H2O]+	423.15676	190.7
[M+HCOO]-	485.15770	194.4
[M+CH3COO]-	499.17335	234.5
[M+Na-2H]-	461.13417	191.3
[M]+	440.15895	201.3
[M]-	440.16005	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.16678

199.5

[M+Na]+

463.14872

199.4

[M-H]-

439.15222

199.1

[M+NH4]+

458.19332

209.6

[M+K]+

479.12266

201.5

[M+H-H2O]+

423.15676

190.7

[M+HCOO]-

485.15770

194.4

[M+CH3COO]-

499.17335

234.5

[M+Na-2H]-

461.13417

191.3

[M]+

440.15895

201.3

[M]-

440.16005

201.3

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

Ccris 3565

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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