CID 506161

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

Structural Information

Molecular Formula
C22H35N3O5
SMILES
CC(C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C(C(=O)N2C(=O)C3CC3)(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C22H35N3O5/c1-12(2)15(23-20(29)30-21(3,4)5)18(27)24-11-10-14-16(24)22(6,7)19(28)25(14)17(26)13-8-9-13/h12-16H,8-11H2,1-7H3,(H,23,29)/t14-,15-,16-/m0/s1
InChIKey
WGMBIQOMYUMBFJ-JYJNAYRXSA-N
Compound name
tert-butyl N-[(2S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-6,6-dimethyl-5-oxo-2,3,3a,6a-tetrahydropyrrolo[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

421.25766 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.26494 201.0
[M+Na]+ 444.24688 206.0
[M-H]- 420.25038 205.9
[M+NH4]+ 439.29148 210.4
[M+K]+ 460.22082 203.1
[M+H-H2O]+ 404.25492 197.8
[M+HCOO]- 466.25586 211.5
[M+CH3COO]- 480.27151 231.6
[M+Na-2H]- 442.23233 194.9
[M]+ 421.25711 205.8
[M]- 421.25821 205.8
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.