CID 475494

N-{2-hydroxy-3(s)-[(n-methyl-n-phenylcarbamoyl)benzylamino]-3(s)-phenylthiopropyl}(methylphenylamino)-n-benzylcarboxamide

Structural Information

Molecular Formula
C29H48N4O7S
SMILES
CC(C)[C@@H](C(=O)NCC(C(NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)SC1=CC=CC=C1)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C29H48N4O7S/c1-17(2)21(31-26(37)39-28(5,6)7)23(35)30-16-20(34)25(41-19-14-12-11-13-15-19)33-24(36)22(18(3)4)32-27(38)40-29(8,9)10/h11-15,17-18,20-22,25,34H,16H2,1-10H3,(H,30,35)(H,31,37)(H,32,38)(H,33,36)/t20?,21-,22-,25?/m0/s1
InChIKey
KHRNBRAGNXZIPI-NFJKTXFASA-N
Compound name
tert-butyl N-[(2S)-1-[[2-hydroxy-3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1-phenylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.32434 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.33162 228.1
[M+Na]+ 619.31356 240.9
[M-H]- 595.31706 240.5
[M+NH4]+ 614.35816 241.3
[M+K]+ 635.28750 238.6
[M+H-H2O]+ 579.32160 227.3
[M+HCOO]- 641.32254 216.6
[M+CH3COO]- 655.33819 267.1
[M+Na-2H]- 617.29901 220.2
[M]+ 596.32379 223.9
[M]- 596.32489 223.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.