CID 4171147

Tert-butyl 5-benzyl-octahydropyrrolo[3,4-c]pyrrole-2-carboxylate

Structural Information

Molecular Formula
C18H26N2O2
SMILES
CC(C)(C)OC(=O)N1CC2CN(CC2C1)CC3=CC=CC=C3
InChI
InChI=1S/C18H26N2O2/c1-18(2,3)22-17(21)20-12-15-10-19(11-16(15)13-20)9-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3
InChIKey
WUEVXPVJRUPJLC-UHFFFAOYSA-N
Compound name
tert-butyl 2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

190
Patents

302.19943 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.206706 177.1
[M+Na]+ 325.188648 182.3
[M-H]- 301.192154 181.5
[M+NH4]+ 320.233253 194.1
[M+K]+ 341.162588 179.3
[M+H-H2O]+ 285.196690 169.5
[M+HCOO]- 347.197631 192.6
[M+CH3COO]- 361.213281 202.7
[M+Na-2H]- 323.174096 175.9
[M]+ 302.19888142 176.3
[M]- 302.19997858 176.3
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

patents stripe