PubChemLite - Belnacasan (C24H33ClN4O6)

Structural Information

Molecular Formula

SMILES

CCO[C@H]1[C@H](CC(=O)O1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)(C)C)NC(=O)C3=CC(=C(C=C3)N)Cl

InChI

InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)/t16-,17-,19+,23+/m0/s1

InChIKey

SJDDOCKBXFJEJB-MOKWFATOSA-N

Compound name

(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide

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]+	509.21614	217.3
[M+Na]+	531.19808	220.3
[M+NH4]+	526.24268	218.8
[M+K]+	547.17202	223.5
[M-H]-	507.20158	219.1
[M+Na-2H]-	529.18353	216.3
[M]+	508.20831	217.6
[M]-	508.20941	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.21614

217.3

[M+Na]+

531.19808

220.3

[M+NH4]+

526.24268

218.8

[M+K]+

547.17202

223.5

[M-H]-

507.20158

219.1

[M+Na-2H]-

529.18353

216.3

[M]+

508.20831

217.6

[M]-

508.20941

217.6

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

Belnacasan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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