PubChemLite - 2(1h)-isoquinolinecarboxylic acid, 6-[(1r)-2-[6-(aminoiminomethyl)-2-naphthalenyl]cyclopropyl]-4-ethyl-3,4-dihydro-, methyl ester (C27H29N3O2)

Structural Information

Molecular Formula

SMILES

CCC1CN(CC2=C1C=C(C=C2)[C@@H]3CC3C4=CC5=C(C=C4)C=C(C=C5)C(=N)N)C(=O)OC

InChI

InChI=1S/C27H29N3O2/c1-3-16-14-30(27(31)32-2)15-22-9-7-20(12-23(16)22)25-13-24(25)19-6-4-18-11-21(26(28)29)8-5-17(18)10-19/h4-12,16,24-25H,3,13-15H2,1-2H3,(H3,28,29)/t16?,24?,25-/m0/s1

InChIKey

BMKXPJIWHZIFKK-ITNSIVGMSA-N

Compound name

methyl 6-[(1R)-2-(6-carbamimidoylnaphthalen-2-yl)cyclopropyl]-4-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

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]+	428.23326	202.3
[M+Na]+	450.21520	208.9
[M-H]-	426.21870	211.1
[M+NH4]+	445.25980	207.3
[M+K]+	466.18914	201.5
[M+H-H2O]+	410.22324	192.7
[M+HCOO]-	472.22418	217.9
[M+CH3COO]-	486.23983	209.5
[M+Na-2H]-	448.20065	201.9
[M]+	427.22543	202.1
[M]-	427.22653	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.23326

202.3

[M+Na]+

450.21520

208.9

[M-H]-

426.21870

211.1

[M+NH4]+

445.25980

207.3

[M+K]+

466.18914

201.5

[M+H-H2O]+

410.22324

192.7

[M+HCOO]-

472.22418

217.9

[M+CH3COO]-

486.23983

209.5

[M+Na-2H]-

448.20065

201.9

[M]+

427.22543

202.1

[M]-

427.22653

202.1

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

2(1h)-isoquinolinecarboxylic acid, 6-[(1r)-2-[6-(aminoiminomethyl)-2-naphthalenyl]cyclopropyl]-4-ethyl-3,4-dihydro-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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