CID 135704110

76845-72-2

Structural Information

Molecular Formula
C20H20N2O6
SMILES
COC(=O)C(CC(C(=O)OC)N1C(=O)C2=CC=CC=C2C1=O)NC3=CCC=C3
InChI
InChI=1S/C20H20N2O6/c1-27-19(25)15(21-12-7-3-4-8-12)11-16(20(26)28-2)22-17(23)13-9-5-6-10-14(13)18(22)24/h3,5-10,15-16,21H,4,11H2,1-2H3
InChIKey
DANXECCPGMEAFL-UHFFFAOYSA-N
Compound name
dimethyl 2-(cyclopenta-1,4-dien-1-ylamino)-4-(1,3-dioxoisoindol-2-yl)pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.13214 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.13942 188.6
[M+Na]+ 407.12136 193.2
[M-H]- 383.12486 195.2
[M+NH4]+ 402.16596 202.4
[M+K]+ 423.09530 191.8
[M+H-H2O]+ 367.12940 181.3
[M+HCOO]- 429.13034 208.4
[M+CH3COO]- 443.14599 220.7
[M+Na-2H]- 405.10681 185.3
[M]+ 384.13159 192.9
[M]- 384.13269 192.9
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.