CID 506160

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

Structural Information

Molecular Formula
C21H33N3O5
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)N(C1=O)C(=O)C3CC3
InChI
InChI=1S/C21H33N3O5/c1-11(2)15(22-20(28)29-21(4,5)6)19(27)23-10-9-14-16(23)12(3)17(25)24(14)18(26)13-7-8-13/h11-16H,7-10H2,1-6H3,(H,22,28)/t12-,14-,15-,16+/m0/s1
InChIKey
MYWFKMJHVOWZAV-QCEMKRCNSA-N
Compound name
tert-butyl N-[(2S)-1-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-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

407.24203 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.24931 198.8
[M+Na]+ 430.23125 203.4
[M-H]- 406.23475 203.8
[M+NH4]+ 425.27585 206.8
[M+K]+ 446.20519 199.8
[M+H-H2O]+ 390.23929 194.1
[M+HCOO]- 452.24023 210.0
[M+CH3COO]- 466.25588 229.4
[M+Na-2H]- 428.21670 191.5
[M]+ 407.24148 202.7
[M]- 407.24258 202.7
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.