CID 497966

(4s)-4-[(tert-butoxy)carbonylamino]-n,n-dimethyl-6-(5-nitro-1,4-dioxo(2,3-dihydrophthalazin-2-yl))-5-oxohexanamide

Structural Information

Molecular Formula
C21H27N5O8
SMILES
CC(C)(C)OC(=O)N[C@@H](CCC(=O)N(C)C)C(=O)CN1C(=O)C2=C(C(=CC=C2)[N+](=O)[O-])C(=O)N1
InChI
InChI=1S/C21H27N5O8/c1-21(2,3)34-20(31)22-13(9-10-16(28)24(4)5)15(27)11-25-19(30)12-7-6-8-14(26(32)33)17(12)18(29)23-25/h6-8,13H,9-11H2,1-5H3,(H,22,31)(H,23,29)/t13-/m0/s1
InChIKey
XMXUBCZIWRLIIU-ZDUSSCGKSA-N
Compound name
tert-butyl N-[(3S)-6-(dimethylamino)-1-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-2,6-dioxohexan-3-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

477.18597 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.19325 203.4
[M+Na]+ 500.17519 205.9
[M-H]- 476.17869 205.3
[M+NH4]+ 495.21979 215.9
[M+K]+ 516.14913 201.8
[M+H-H2O]+ 460.18323 199.2
[M+HCOO]- 522.18417 215.4
[M+CH3COO]- 536.19982 236.1
[M+Na-2H]- 498.16064 207.2
[M]+ 477.18542 206.5
[M]- 477.18652 206.5
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

No patent data available for this compound.