PubChemLite - Idn-1965 (C21H26FN3O5)

Structural Information

Molecular Formula

SMILES

CC1=C(N(C2=CC=CC=C12)C)C(=O)N[C@@H](C(C)C)C(=O)NC(CC(=O)O)C(=O)CF

InChI

InChI=1S/C21H26FN3O5/c1-11(2)18(20(29)23-14(9-17(27)28)16(26)10-22)24-21(30)19-12(3)13-7-5-6-8-15(13)25(19)4/h5-8,11,14,18H,9-10H2,1-4H3,(H,23,29)(H,24,30)(H,27,28)/t14?,18-/m0/s1

InChIKey

GONUYDANRODTCF-IBYPIGCZSA-N

Compound name

3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-5-fluoro-4-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]+	420.19292	199.4
[M+Na]+	442.17486	202.7
[M-H]-	418.17836	199.9
[M+NH4]+	437.21946	209.3
[M+K]+	458.14880	201.2
[M+H-H2O]+	402.18290	191.1
[M+HCOO]-	464.18384	214.8
[M+CH3COO]-	478.19949	233.4
[M+Na-2H]-	440.16031	193.4
[M]+	419.18509	201.6
[M]-	419.18619	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.19292

199.4

[M+Na]+

442.17486

202.7

[M-H]-

418.17836

199.9

[M+NH4]+

437.21946

209.3

[M+K]+

458.14880

201.2

[M+H-H2O]+

402.18290

191.1

[M+HCOO]-

464.18384

214.8

[M+CH3COO]-

478.19949

233.4

[M+Na-2H]-

440.16031

193.4

[M]+

419.18509

201.6

[M]-

419.18619

201.6

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

Idn-1965

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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