CID 25108716

Z-val-leu-arg-4mbetana . hcl

Structural Information

Molecular Formula
C36H49N7O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1=CC2=CC=CC=C2C(=C1)OC)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C36H49N7O6/c1-22(2)18-29(42-34(46)31(23(3)4)43-36(47)49-21-24-12-7-6-8-13-24)33(45)41-28(16-11-17-39-35(37)38)32(44)40-26-19-25-14-9-10-15-27(25)30(20-26)48-5/h6-10,12-15,19-20,22-23,28-29,31H,11,16-18,21H2,1-5H3,(H,40,44)(H,41,45)(H,42,46)(H,43,47)(H4,37,38,39)/t28-,29-,31-/m0/s1
InChIKey
XAELECOYPAIDFB-QMOZSOIISA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

675.37445 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.38173 260.6
[M+Na]+ 698.36367 263.6
[M-H]- 674.36717 263.7
[M+NH4]+ 693.40827 264.6
[M+K]+ 714.33761 258.3
[M+H-H2O]+ 658.37171 251.3
[M+HCOO]- 720.37265 265.4
[M+CH3COO]- 734.38830 297.6
[M+Na-2H]- 696.34912 296.9
[M]+ 675.37390 304.9
[M]- 675.37500 304.9
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

patents stripe