CID 11821057

Carbamic acid, [6-amino-4-[[(2z)-2-(hydroxyimino)-2-tricyclo[3.3.1.13,7]dec-2-ylethyl]amino]-5-nitro-2-pyridinyl]-, ethyl ester

Structural Information

Molecular Formula
C20H28N6O5
SMILES
CCOC(=O)NC1=NC(=C(C(=C1)NC/C(=N\O)/C2C3CC4CC(C3)CC2C4)[N+](=O)[O-])N
InChI
InChI=1S/C20H28N6O5/c1-2-31-20(27)24-16-8-14(18(26(29)30)19(21)23-16)22-9-15(25-28)17-12-4-10-3-11(6-12)7-13(17)5-10/h8,10-13,17,28H,2-7,9H2,1H3,(H4,21,22,23,24,27)/b25-15+
InChIKey
ZPHKIVVFTSWLEM-MFKUBSTISA-N
Compound name
ethyl N-[4-[[(2Z)-2-(2-adamantyl)-2-hydroxyiminoethyl]amino]-6-amino-5-nitropyridin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.21213 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.21941 182.3
[M+Na]+ 455.20135 178.1
[M-H]- 431.20485 177.5
[M+NH4]+ 450.24595 192.7
[M+K]+ 471.17529 174.0
[M+H-H2O]+ 415.20939 178.5
[M+HCOO]- 477.21033 189.9
[M+CH3COO]- 491.22598 239.8
[M+Na-2H]- 453.18680 193.2
[M]+ 432.21158 180.7
[M]- 432.21268 180.7
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.