CID 364313

Nsc630331

Structural Information

Molecular Formula
C23H26Cl2N2O5
SMILES
COC(=O)C(CC(=O)NC1=CC(=C(C=C1)Cl)Cl)C(=O)C(=O)NC2C3CC4CC(C3)CC2C4
InChI
InChI=1S/C23H26Cl2N2O5/c1-32-23(31)16(10-19(28)26-15-2-3-17(24)18(25)9-15)21(29)22(30)27-20-13-5-11-4-12(7-13)8-14(20)6-11/h2-3,9,11-14,16,20H,4-8,10H2,1H3,(H,26,28)(H,27,30)
InChIKey
NSKIGJAJCKPNME-UHFFFAOYSA-N
Compound name
methyl 4-(2-adamantylamino)-2-[2-(3,4-dichloroanilino)-2-oxoethyl]-3,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.1219 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.12918 203.7
[M+Na]+ 503.11112 202.5
[M-H]- 479.11462 200.2
[M+NH4]+ 498.15572 216.8
[M+K]+ 519.08506 200.0
[M+H-H2O]+ 463.11916 199.6
[M+HCOO]- 525.12010 198.9
[M+CH3COO]- 539.13575 246.0
[M+Na-2H]- 501.09657 205.8
[M]+ 480.12135 209.3
[M]- 480.12245 209.3
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.