CID 3076984

Brn 4276981

Structural Information

Molecular Formula
C21H25N3O6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)NOC3CCCC3
InChI
InChI=1S/C21H25N3O6/c1-12-17(20(25)23-30-16-9-4-5-10-16)19(18(13(2)22-12)21(26)29-3)14-7-6-8-15(11-14)24(27)28/h6-8,11,16,19,22H,4-5,9-10H2,1-3H3,(H,23,25)
InChIKey
NQSWIHAMQCDGTC-UHFFFAOYSA-N
Compound name
methyl 5-(cyclopentyloxycarbamoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.17435 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.18163 196.5
[M+Na]+ 438.16357 198.3
[M-H]- 414.16707 203.2
[M+NH4]+ 433.20817 204.6
[M+K]+ 454.13751 191.2
[M+H-H2O]+ 398.17161 191.7
[M+HCOO]- 460.17255 214.4
[M+CH3COO]- 474.18820 219.2
[M+Na-2H]- 436.14902 195.2
[M]+ 415.17380 193.1
[M]- 415.17490 193.1
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.