CID 49767994

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

Structural Information

Molecular Formula
C32H36N6O2S
SMILES
C[C@@H](C1=CC=CC2=CC=CC=C21)NC(=O)[C@H](CCCSC(=N)N)NC(=O)C3=CC=C(C=C3)CNCC4=CC=CC=N4
InChI
InChI=1S/C32H36N6O2S/c1-22(27-12-6-9-24-8-2-3-11-28(24)27)37-31(40)29(13-7-19-41-32(33)34)38-30(39)25-16-14-23(15-17-25)20-35-21-26-10-4-5-18-36-26/h2-6,8-12,14-18,22,29,35H,7,13,19-21H2,1H3,(H3,33,34)(H,37,40)(H,38,39)/t22-,29-/m0/s1
InChIKey
ZWTZYVYWDNNGPD-ZTOMLWHTSA-N
Compound name
[(4S)-5-[[(1S)-1-naphthalen-1-ylethyl]amino]-5-oxo-4-[[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]amino]pentyl] carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

568.262 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.26928 229.9
[M+Na]+ 591.25122 227.4
[M-H]- 567.25472 235.5
[M+NH4]+ 586.29582 230.5
[M+K]+ 607.22516 221.2
[M+H-H2O]+ 551.25926 218.0
[M+HCOO]- 613.26020 242.9
[M+CH3COO]- 627.27585 266.2
[M+Na-2H]- 589.23667 230.8
[M]+ 568.26145 228.0
[M]- 568.26255 228.0
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

No patent data available for this compound.