CID 49767995

Carbamimidothioic acid, n'-methyl-, (4s)-5-[[(1s)-1-(1-naphthalenyl)ethyl]amino]-5-oxo-4-[[4-[[(2-pyridinylmethyl)amino]methyl]benzoyl]amino]pentyl ester

Structural Information

Molecular Formula
C33H38N6O2S
SMILES
C[C@@H](C1=CC=CC2=CC=CC=C21)NC(=O)[C@H](CCCSC(=NC)N)NC(=O)C3=CC=C(C=C3)CNCC4=CC=CC=N4
InChI
InChI=1S/C33H38N6O2S/c1-23(28-13-7-10-25-9-3-4-12-29(25)28)38-32(41)30(14-8-20-42-33(34)35-2)39-31(40)26-17-15-24(16-18-26)21-36-22-27-11-5-6-19-37-27/h3-7,9-13,15-19,23,30,36H,8,14,20-22H2,1-2H3,(H2,34,35)(H,38,41)(H,39,40)/t23-,30-/m0/s1
InChIKey
LWHPFUMMUCNMEP-JHOBJCJYSA-N
Compound name
[(4S)-5-[[(1S)-1-naphthalen-1-ylethyl]amino]-5-oxo-4-[[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]amino]pentyl] N'-methylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

582.2777 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.28498 236.1
[M+Na]+ 605.26692 233.6
[M-H]- 581.27042 242.9
[M+NH4]+ 600.31152 236.9
[M+K]+ 621.24086 227.9
[M+H-H2O]+ 565.27496 223.6
[M+HCOO]- 627.27590 250.2
[M+CH3COO]- 641.29155 270.3
[M+Na-2H]- 603.25237 236.7
[M]+ 582.27715 236.1
[M]- 582.27825 236.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe