PubChemLite - Nibr-0213 (C27H29ClN2O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1C(=O)N[C@@H](C)C(=O)O)C)C2=CC(=CC=C2)N[C@H](C)C3=CC(=C(C=C3)Cl)C

InChI

InChI=1S/C27H29ClN2O3/c1-15-11-20(9-10-24(15)28)18(4)29-23-8-6-7-21(14-23)22-12-16(2)25(17(3)13-22)26(31)30-19(5)27(32)33/h6-14,18-19,29H,1-5H3,(H,30,31)(H,32,33)/t18-,19+/m1/s1

InChIKey

KYHUARFFBDLROH-MOPGFXCFSA-N

Compound name

(2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic 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]+	465.19396	214.1
[M+Na]+	487.17590	219.3
[M-H]-	463.17940	222.5
[M+NH4]+	482.22050	222.1
[M+K]+	503.14984	213.5
[M+H-H2O]+	447.18394	205.3
[M+HCOO]-	509.18488	228.4
[M+CH3COO]-	523.20053	242.9
[M+Na-2H]-	485.16135	209.0
[M]+	464.18613	217.4
[M]-	464.18723	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.19396

214.1

[M+Na]+

487.17590

219.3

[M-H]-

463.17940

222.5

[M+NH4]+

482.22050

222.1

[M+K]+

503.14984

213.5

[M+H-H2O]+

447.18394

205.3

[M+HCOO]-

509.18488

228.4

[M+CH3COO]-

523.20053

242.9

[M+Na-2H]-

485.16135

209.0

[M]+

464.18613

217.4

[M]-

464.18723

217.4

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

Nibr-0213

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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