CID 21143038

Nsc668012

Structural Information

Molecular Formula
C31H47N5O8
SMILES
CC(C)[C@@H](C(=O)NCC(=O)OCC1=CC=CC=C1)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C31H47N5O8/c1-19(2)25(28(40)33-17-24(38)43-18-21-12-9-8-10-13-21)34-23(37)16-32-27(39)22-14-11-15-36(22)29(41)26(20(3)4)35-30(42)44-31(5,6)7/h8-10,12-13,19-20,22,25-26H,11,14-18H2,1-7H3,(H,32,39)(H,33,40)(H,34,37)(H,35,42)/t22-,25-,26-/m0/s1
InChIKey
YGIGXZFRKIRMJN-HRNNMHKYSA-N
Compound name
benzyl 2-[[(2S)-3-methyl-2-[[2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

617.34247 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.34975 231.2
[M+Na]+ 640.33169 252.0
[M-H]- 616.33519 248.5
[M+NH4]+ 635.37629 249.2
[M+K]+ 656.30563 242.9
[M+H-H2O]+ 600.33973 236.2
[M+HCOO]- 662.34067 227.5
[M+CH3COO]- 676.35632 273.0
[M+Na-2H]- 638.31714 235.4
[M]+ 617.34192 226.4
[M]- 617.34302 226.4
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.