CID 25113614

N-cycloheptylglycyl-n-(4-carbamimidoylbenzyl)-l-prolinamide

Structural Information

Molecular Formula
C22H33N5O2
SMILES
C1CCCC(CC1)NCC(=O)N2CCC[C@H]2C(=O)NCC3=CC=C(C=C3)C(=N)N
InChI
InChI=1S/C22H33N5O2/c23-21(24)17-11-9-16(10-12-17)14-26-22(29)19-8-5-13-27(19)20(28)15-25-18-6-3-1-2-4-7-18/h9-12,18-19,25H,1-8,13-15H2,(H3,23,24)(H,26,29)/t19-/m0/s1
InChIKey
BYTJPDBCLWUEBU-IBGZPJMESA-N
Compound name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cycloheptylamino)acetyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

399.26343 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.27071 198.4
[M+Na]+ 422.25265 194.9
[M-H]- 398.25615 205.4
[M+NH4]+ 417.29725 206.4
[M+K]+ 438.22659 196.4
[M+H-H2O]+ 382.26069 187.4
[M+HCOO]- 444.26163 214.7
[M+CH3COO]- 458.27728 230.6
[M+Na-2H]- 420.23810 193.9
[M]+ 399.26288 185.4
[M]- 399.26398 185.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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