CID 9831413

(2,5-dimethylphenyl)methyl n-[(1s)-1-[[(1s)-1-[(1-formyl-3-methyl-butyl)carbamoyl]-2-methyl-propyl]carbamoyl]-4-[[(z)-n'-(p-tolylsulfonyl)carbamimidoyl]amino]butyl]carbamate

Structural Information

Molecular Formula
C34H50N6O7S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=NCCC[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NC(CC(C)C)C=O)NC(=O)OCC2=C(C=CC(=C2)C)C)N
InChI
InChI=1S/C34H50N6O7S/c1-21(2)17-27(19-41)37-32(43)30(22(3)4)39-31(42)29(38-34(44)47-20-26-18-24(6)10-13-25(26)7)9-8-16-36-33(35)40-48(45,46)28-14-11-23(5)12-15-28/h10-15,18-19,21-22,27,29-30H,8-9,16-17,20H2,1-7H3,(H,37,43)(H,38,44)(H,39,42)(H3,35,36,40)/t27?,29-,30-/m0/s1
InChIKey
GEYWNMZWMMSBKS-CZDRNHJDSA-N
Compound name
(2,5-dimethylphenyl)methyl N-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[[(2S)-3-methyl-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.3462 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.35348 238.6
[M+Na]+ 709.33542 257.7
[M-H]- 685.33892 254.2
[M+NH4]+ 704.38002 252.2
[M+K]+ 725.30936 259.6
[M+H-H2O]+ 669.34346 253.9
[M+HCOO]- 731.34440 233.4
[M+CH3COO]- 745.36005 293.8
[M+Na-2H]- 707.32087 292.4
[M]+ 686.34565 229.5
[M]- 686.34675 229.5
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.