CID 506159

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

Structural Information

Molecular Formula
C22H35N3O5
SMILES
CC[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/C22H35N3O5/c1-7-14-17-15(25(19(14)27)18(26)13-8-9-13)10-11-24(17)20(28)16(12(2)3)23-21(29)30-22(4,5)6/h12-17H,7-11H2,1-6H3,(H,23,29)/t14-,15-,16-,17+/m0/s1
InChIKey
CFZBHSUCFAOYQU-LUKYLMHMSA-N
Compound name
tert-butyl N-[(2S)-1-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-ethyl-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

421.25766 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.26494 202.9
[M+Na]+ 444.24688 207.1
[M-H]- 420.25038 207.7
[M+NH4]+ 439.29148 210.3
[M+K]+ 460.22082 203.2
[M+H-H2O]+ 404.25492 198.1
[M+HCOO]- 466.25586 213.8
[M+CH3COO]- 480.27151 232.1
[M+Na-2H]- 442.23233 195.2
[M]+ 421.25711 207.2
[M]- 421.25821 207.2
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.