CID 506158

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

Structural Information

Molecular Formula
C22H37N3O6S
SMILES
CC(C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C(C(=O)N2S(=O)(=O)C)C3CCCC3)NC(=O)OC(C)(C)C
InChI
InChI=1S/C22H37N3O6S/c1-13(2)17(23-21(28)31-22(3,4)5)20(27)24-12-11-15-18(24)16(14-9-7-8-10-14)19(26)25(15)32(6,29)30/h13-18H,7-12H2,1-6H3,(H,23,28)/t15-,16?,17-,18-/m0/s1
InChIKey
OGZJCOFVQSRYHP-CLTRGCNDSA-N
Compound name
tert-butyl N-[(2S)-1-[(3aS,6aR)-6-cyclopentyl-4-methylsulfonyl-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

471.2403 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.24758 214.7
[M+Na]+ 494.22952 216.0
[M-H]- 470.23302 219.2
[M+NH4]+ 489.27412 226.6
[M+K]+ 510.20346 216.3
[M+H-H2O]+ 454.23756 211.6
[M+HCOO]- 516.23850 219.9
[M+CH3COO]- 530.25415 234.3
[M+Na-2H]- 492.21497 207.0
[M]+ 471.23975 217.2
[M]- 471.24085 217.2
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.