PubChemLite - Phenprocoumon gln deriv. (C23H24N2O6)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC(=CC=C1)NC(=O)CC[C@@H](C(=O)O)N)C2=C(C3=CC=CC=C3OC2=O)O

InChI

InChI=1S/C23H24N2O6/c1-2-15(20-21(27)16-8-3-4-9-18(16)31-23(20)30)13-6-5-7-14(12-13)25-19(26)11-10-17(24)22(28)29/h3-9,12,15,17,27H,2,10-11,24H2,1H3,(H,25,26)(H,28,29)/t15?,17-/m0/s1

InChIKey

MDYBVFQFVLYJKI-LWKPJOBUSA-N

Compound name

(2S)-2-amino-5-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-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]+	425.17070	201.7
[M+Na]+	447.15264	205.3
[M-H]-	423.15614	206.5
[M+NH4]+	442.19724	208.3
[M+K]+	463.12658	203.3
[M+H-H2O]+	407.16068	192.4
[M+HCOO]-	469.16162	217.6
[M+CH3COO]-	483.17727	231.2
[M+Na-2H]-	445.13809	200.7
[M]+	424.16287	202.7
[M]-	424.16397	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.17070

201.7

[M+Na]+

447.15264

205.3

[M-H]-

423.15614

206.5

[M+NH4]+

442.19724

208.3

[M+K]+

463.12658

203.3

[M+H-H2O]+

407.16068

192.4

[M+HCOO]-

469.16162

217.6

[M+CH3COO]-

483.17727

231.2

[M+Na-2H]-

445.13809

200.7

[M]+

424.16287

202.7

[M]-

424.16397

202.7

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

Phenprocoumon gln deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe