CID 382703

Nsc670351

Structural Information

Molecular Formula
C22H30N4O8
SMILES
CC(C)(C)OC(=O)NC(CC=C)C(=O)NC(CCC(=O)OCC1=CC=C(C=C1)[N+](=O)[O-])C(=O)N
InChI
InChI=1S/C22H30N4O8/c1-5-6-17(25-21(30)34-22(2,3)4)20(29)24-16(19(23)28)11-12-18(27)33-13-14-7-9-15(10-8-14)26(31)32/h5,7-10,16-17H,1,6,11-13H2,2-4H3,(H2,23,28)(H,24,29)(H,25,30)
InChIKey
FJNGTHSYQLUHFA-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)methyl 5-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.20636 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.21364 207.4
[M+Na]+ 501.19558 221.3
[M-H]- 477.19908 220.1
[M+NH4]+ 496.24018 219.3
[M+K]+ 517.16952 214.0
[M+H-H2O]+ 461.20362 200.5
[M+HCOO]- 523.20456 210.3
[M+CH3COO]- 537.22021 236.2
[M+Na-2H]- 499.18103 201.4
[M]+ 478.20581 198.1
[M]- 478.20691 198.1
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.