CID 146155612

2416218-04-5

Structural Information

Molecular Formula
C24H36N4O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)OCC1=CC=CC=C1)C(=O)OC)NC(=O)[C@@H]2CCCN2
InChI
InChI=1S/C24H36N4O6/c1-16(2)20(28-21(29)18-11-7-13-25-18)22(30)27-19(23(31)33-3)12-8-14-26-24(32)34-15-17-9-5-4-6-10-17/h4-6,9-10,16,18-20,25H,7-8,11-15H2,1-3H3,(H,26,32)(H,27,30)(H,28,29)/t18-,19-,20-/m0/s1
InChIKey
NJTCEXRGYVYYIX-UFYCRDLUSA-N
Compound name
methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

476.2635 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.27078 215.5
[M+Na]+ 499.25272 210.8
[M-H]- 475.25622 217.1
[M+NH4]+ 494.29732 220.4
[M+K]+ 515.22666 210.8
[M+H-H2O]+ 459.26076 205.6
[M+HCOO]- 521.26170 229.8
[M+CH3COO]- 535.27735 240.5
[M+Na-2H]- 497.23817 208.4
[M]+ 476.26295 213.5
[M]- 476.26405 213.5
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

patents stripe