CID 5484223

52299-14-6

Structural Information

Molecular Formula
C19H25N5O8
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)CCC(=O)O
InChI
InChI=1S/C19H25N5O8/c1-10(20-15(25)8-9-16(26)27)17(28)21-11(2)18(29)22-12(3)19(30)23-13-4-6-14(7-5-13)24(31)32/h4-7,10-12H,8-9H2,1-3H3,(H,20,25)(H,21,28)(H,22,29)(H,23,30)(H,26,27)/t10-,11-,12-/m0/s1
InChIKey
GVUGADOWXGKRAE-SRVKXCTJSA-N
Compound name
4-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

70
References

756
Patents

451.17032 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.17760 209.4
[M+Na]+ 474.15954 224.6
[M-H]- 450.16304 224.6
[M+NH4]+ 469.20414 220.3
[M+K]+ 490.13348 215.4
[M+H-H2O]+ 434.16758 203.7
[M+HCOO]- 496.16852 204.7
[M+CH3COO]- 510.18417 233.4
[M+Na-2H]- 472.14499 203.9
[M]+ 451.16977 196.3
[M]- 451.17087 196.3
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