CID 506157

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

Structural Information

Molecular Formula
C21H35N3O6S
SMILES
CC(C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C(C(=O)N2S(=O)(=O)C)C3CCC3)NC(=O)OC(C)(C)C
InChI
InChI=1S/C21H35N3O6S/c1-12(2)16(22-20(27)30-21(3,4)5)19(26)23-11-10-14-17(23)15(13-8-7-9-13)18(25)24(14)31(6,28)29/h12-17H,7-11H2,1-6H3,(H,22,27)/t14-,15?,16-,17-/m0/s1
InChIKey
TVGVKAFPDIJAEZ-VCAIXKDPSA-N
Compound name
tert-butyl N-[(2S)-1-[(3aS,6aR)-6-cyclobutyl-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

457.22467 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.23195 211.2
[M+Na]+ 480.21389 209.5
[M-H]- 456.21739 214.3
[M+NH4]+ 475.25849 214.7
[M+K]+ 496.18783 212.8
[M+H-H2O]+ 440.22193 200.4
[M+HCOO]- 502.22287 214.6
[M+CH3COO]- 516.23852 234.8
[M+Na-2H]- 478.19934 203.7
[M]+ 457.22412 222.0
[M]- 457.22522 222.0
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.