CID 506162

Carbamic acid, [(1s)-1-[[(3as,6ar)-6-cyclobutyl-4-(cyclopropylcarbonyl)hexahydro-5-oxopyrrolo[3,2-b]pyrrol-1(2h)-yl]carbonyl]-2-methylpropyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C24H37N3O5
SMILES
CC(C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C(C(=O)N2C(=O)C3CC3)C4CCC4)NC(=O)OC(C)(C)C
InChI
InChI=1S/C24H37N3O5/c1-13(2)18(25-23(31)32-24(3,4)5)22(30)26-12-11-16-19(26)17(14-7-6-8-14)21(29)27(16)20(28)15-9-10-15/h13-19H,6-12H2,1-5H3,(H,25,31)/t16-,17?,18-,19-/m0/s1
InChIKey
FQMYCJCUJQQOEX-RNLLHNEJSA-N
Compound name
tert-butyl N-[(2S)-1-[(3aS,6aR)-6-cyclobutyl-4-(cyclopropanecarbonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

447.27332 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.28060 210.4
[M+Na]+ 470.26254 210.4
[M-H]- 446.26604 217.0
[M+NH4]+ 465.30714 210.0
[M+K]+ 486.23648 210.0
[M+H-H2O]+ 430.27058 199.9
[M+HCOO]- 492.27152 218.5
[M+CH3COO]- 506.28717 237.8
[M+Na-2H]- 468.24799 200.6
[M]+ 447.27277 220.0
[M]- 447.27387 220.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.