CID 480058

((s)-1-{n'-benzyl-n'-[(2s,3s)-3-((s)-2-tert-butoxycarbonylamino-3-methyl-butanoylamino)-2-hydroxy-4-phenyl-butyl]-hydrazinocarbonyl}-2-methyl-propyl)-carbamic acid, tert-butyl ester

Structural Information

Molecular Formula
C37H57N5O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C37H57N5O7/c1-24(2)30(39-34(46)48-36(5,6)7)32(44)38-28(21-26-17-13-11-14-18-26)29(43)23-42(22-27-19-15-12-16-20-27)41-33(45)31(25(3)4)40-35(47)49-37(8,9)10/h11-20,24-25,28-31,43H,21-23H2,1-10H3,(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t28-,29-,30-,31-/m0/s1
InChIKey
WZJDOUFPGNGAOH-ORYMTKCHSA-N
Compound name
tert-butyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-phenylbutyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

683.4258 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.43308 232.5
[M+Na]+ 706.41502 251.2
[M-H]- 682.41852 250.7
[M+NH4]+ 701.45962 249.8
[M+K]+ 722.38896 246.3
[M+H-H2O]+ 666.42306 234.1
[M+HCOO]- 728.42400 222.7
[M+CH3COO]- 742.43965 290.2
[M+Na-2H]- 704.40047 227.0
[M]+ 683.42525 227.0
[M]- 683.42635 227.0
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.