CID 506156

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

Structural Information

Molecular Formula
C19H33N3O6S
SMILES
CC(C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C(C(=O)N2S(=O)(=O)C)(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C19H33N3O6S/c1-11(2)13(20-17(25)28-18(3,4)5)15(23)21-10-9-12-14(21)19(6,7)16(24)22(12)29(8,26)27/h11-14H,9-10H2,1-8H3,(H,20,25)/t12-,13-,14-/m0/s1
InChIKey
KKPQJYDCSXFDCK-IHRRRGAJSA-N
Compound name
tert-butyl N-[(2S)-1-[(3aS,6aR)-6,6-dimethyl-4-methylsulfonyl-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

431.209 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.21628 198.6
[M+Na]+ 454.19822 203.1
[M-H]- 430.20172 200.1
[M+NH4]+ 449.24282 212.8
[M+K]+ 470.17216 203.2
[M+H-H2O]+ 414.20626 196.4
[M+HCOO]- 476.20720 205.2
[M+CH3COO]- 490.22285 228.2
[M+Na-2H]- 452.18367 195.9
[M]+ 431.20845 204.6
[M]- 431.20955 204.6
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.