CID 506167

Ethyl (2s)-2-[[(1s)-1-[(3as,6ar)-6-cyclobutyl-4-(cyclopropanecarbonyl)-5-oxo-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrole-1-carbonyl]-2-methyl-propyl]carbamoylamino]-3-methyl-butanoate

Structural Information

Molecular Formula
C27H42N4O6
SMILES
CCOC(=O)[C@H](C(C)C)NC(=O)N[C@@H](C(C)C)C(=O)N1CC[C@H]2[C@H]1C(C(=O)N2C(=O)C3CC3)C4CCC4
InChI
InChI=1S/C27H42N4O6/c1-6-37-26(35)21(15(4)5)29-27(36)28-20(14(2)3)25(34)30-13-12-18-22(30)19(16-8-7-9-16)24(33)31(18)23(32)17-10-11-17/h14-22H,6-13H2,1-5H3,(H2,28,29,36)/t18-,19?,20-,21-,22-/m0/s1
InChIKey
LKMVRJWOXGZHBV-USSJPZKSSA-N
Compound name
ethyl (2S)-2-[[(2S)-1-[(3aS,6aR)-6-cyclobutyl-4-(cyclopropanecarbonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

518.3104 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.31768 228.4
[M+Na]+ 541.29962 224.5
[M-H]- 517.30312 234.1
[M+NH4]+ 536.34422 224.2
[M+K]+ 557.27356 225.1
[M+H-H2O]+ 501.30766 216.7
[M+HCOO]- 563.30860 235.2
[M+CH3COO]- 577.32425 254.1
[M+Na-2H]- 539.28507 213.9
[M]+ 518.30985 237.5
[M]- 518.31095 237.5
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.