PubChemLite - 2322380-15-2 (C29H25ClN2O7S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=CC=CC(=C1)C[C@@H](C(=O)O)NC(=O)C2=C(C3=C(CN(CC3)C(=O)C4=CC5=C(C=C4)C=CO5)C=C2)Cl

InChI

InChI=1S/C29H25ClN2O7S/c1-40(37,38)21-4-2-3-17(13-21)14-24(29(35)36)31-27(33)23-8-7-20-16-32(11-9-22(20)26(23)30)28(34)19-6-5-18-10-12-39-25(18)15-19/h2-8,10,12-13,15,24H,9,11,14,16H2,1H3,(H,31,33)(H,35,36)/t24-/m0/s1

InChIKey

UTAKOILOLQKSMB-DEOSSOPVSA-N

Compound name

(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5-chloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)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]+	581.11438	230.5
[M+Na]+	603.09632	235.3
[M-H]-	579.09982	239.9
[M+NH4]+	598.14092	234.4
[M+K]+	619.07026	232.3
[M+H-H2O]+	563.10436	223.1
[M+HCOO]-	625.10530	234.4
[M+CH3COO]-	639.12095	251.4
[M+Na-2H]-	601.08177	230.3
[M]+	580.10655	238.2
[M]-	580.10765	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.11438

230.5

[M+Na]+

603.09632

235.3

[M-H]-

579.09982

239.9

[M+NH4]+

598.14092

234.4

[M+K]+

619.07026

232.3

[M+H-H2O]+

563.10436

223.1

[M+HCOO]-

625.10530

234.4

[M+CH3COO]-

639.12095

251.4

[M+Na-2H]-

601.08177

230.3

[M]+

580.10655

238.2

[M]-

580.10765

238.2

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

2322380-15-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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