PubChemLite - Collagenase (C60H100N2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC1CCC2(C1(CCC3(C2CCC4(C3(CC5=C(C4)N=C6CC7(C(CCC8C7(CCC9(C8(CCC9CCCCCCCC)C)C)C)(CC6=N5)C)C)C)C)C)C)C

InChI

InChI=1S/C60H100N2/c1-13-15-17-19-21-23-25-43-27-33-55(7)49-29-31-51(3)39-45-47(41-59(51,11)57(49,9)37-35-53(43,55)5)61-46-40-52(4)32-30-50-56(8)34-28-44(26-24-22-20-18-16-14-2)54(56,6)36-38-58(50,10)60(52,12)42-48(46)62-45/h43-44,49-50H,13-42H2,1-12H3

InChIKey

YRQNKMKHABXEJZ-UHFFFAOYSA-N

Compound name

5,6,9,13,17,23,24,27,31,35-decamethyl-10,28-dioctyl-2,20-diazanonacyclo[19.15.0.03,19.05,17.06,14.09,13.023,35.024,32.027,31]hexatriaconta-1(21),2,19-triene

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]+	849.79592	283.7
[M+Na]+	871.77786	285.7
[M-H]-	847.78136	281.4
[M+NH4]+	866.82246	299.7
[M+K]+	887.75180	271.8
[M+H-H2O]+	831.78590	254.9
[M+HCOO]-	893.78684	267.5
[M+CH3COO]-	907.80249	278.7
[M+Na-2H]-	869.76331	269.1
[M]+	848.78809	277.0
[M]-	848.78919	277.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

849.79592

283.7

[M+Na]+

871.77786

285.7

[M-H]-

847.78136

281.4

[M+NH4]+

866.82246

299.7

[M+K]+

887.75180

271.8

[M+H-H2O]+

831.78590

254.9

[M+HCOO]-

893.78684

267.5

[M+CH3COO]-

907.80249

278.7

[M+Na-2H]-

869.76331

269.1

[M]+

848.78809

277.0

[M]-

848.78919

277.0

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

Collagenase

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe