PubChemLite - 1194550-65-6 (C27H26Cl2N2O5S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=CC=CC(=C1)C[C@@H](C(=O)OCC2=CC=CC=C2)NC(=O)C3=C(C=C4CNCCC4=C3Cl)Cl

InChI

InChI=1S/C27H26Cl2N2O5S/c1-37(34,35)20-9-5-8-18(12-20)13-23(27(33)36-16-17-6-3-2-4-7-17)31-26(32)24-22(28)14-19-15-30-11-10-21(19)25(24)29/h2-9,12,14,23,30H,10-11,13,15-16H2,1H3,(H,31,32)/t23-/m0/s1

InChIKey

XIBUXLQPDPBDCO-QHCPKHFHSA-N

Compound name

benzyl (2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoate

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]+	561.10121	221.5
[M+Na]+	583.08315	225.5
[M-H]-	559.08665	227.7
[M+NH4]+	578.12775	225.7
[M+K]+	599.05709	219.0
[M+H-H2O]+	543.09119	213.5
[M+HCOO]-	605.09213	221.0
[M+CH3COO]-	619.10778	245.0
[M+Na-2H]-	581.06860	221.0
[M]+	560.09338	226.4
[M]-	560.09448	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.10121

221.5

[M+Na]+

583.08315

225.5

[M-H]-

559.08665

227.7

[M+NH4]+

578.12775

225.7

[M+K]+

599.05709

219.0

[M+H-H2O]+

543.09119

213.5

[M+HCOO]-

605.09213

221.0

[M+CH3COO]-

619.10778

245.0

[M+Na-2H]-

581.06860

221.0

[M]+

560.09338

226.4

[M]-

560.09448

226.4

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

1194550-65-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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