PubChemLite - Elastase inhibitor iii (C22H35ClN4O7)

Structural Information

Molecular Formula

SMILES

CC(C)C(C(=O)CCl)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)OC

InChI

InChI=1S/C22H35ClN4O7/c1-12(2)19(16(28)11-23)26-21(32)15-7-6-10-27(15)22(33)14(4)25-20(31)13(3)24-17(29)8-9-18(30)34-5/h12-15,19H,6-11H2,1-5H3,(H,24,29)(H,25,31)(H,26,32)

InChIKey

PJGDFLJMBAYGGC-UHFFFAOYSA-N

Compound name

methyl 4-[[1-[[1-[2-[(1-chloro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate

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]+	503.22670	217.6
[M+Na]+	525.20864	215.4
[M-H]-	501.21214	234.3
[M+NH4]+	520.25324	237.0
[M+K]+	541.18258	216.3
[M+H-H2O]+	485.21668	211.2
[M+HCOO]-	547.21762	215.0
[M+CH3COO]-	561.23327	248.7
[M+Na-2H]-	523.19409	206.1
[M]+	502.21887	217.4
[M]-	502.21997	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.22670

217.6

[M+Na]+

525.20864

215.4

[M-H]-

501.21214

234.3

[M+NH4]+

520.25324

237.0

[M+K]+

541.18258

216.3

[M+H-H2O]+

485.21668

211.2

[M+HCOO]-

547.21762

215.0

[M+CH3COO]-

561.23327

248.7

[M+Na-2H]-

523.19409

206.1

[M]+

502.21887

217.4

[M]-

502.21997

217.4

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

Elastase inhibitor iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe