CID 513153

Benzyl (2s)-2-[[(1s)-1-[(3as,6ar)-4-(cyclopropanecarbonyl)-5-oxo-spiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-carbonyl]-2-methyl-propyl]carbamoylamino]-3-methyl-butanoate

Structural Information

Molecular Formula
C31H42N4O6
SMILES
CC(C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C3(CCC3)C(=O)N2C(=O)C4CC4)NC(=O)N[C@@H](C(C)C)C(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C31H42N4O6/c1-18(2)23(32-30(40)33-24(19(3)4)28(38)41-17-20-9-6-5-7-10-20)27(37)34-16-13-22-25(34)31(14-8-15-31)29(39)35(22)26(36)21-11-12-21/h5-7,9-10,18-19,21-25H,8,11-17H2,1-4H3,(H2,32,33,40)/t22-,23-,24-,25-/m0/s1
InChIKey
YIZAYCZHAYGQDR-QORCZRPOSA-N
Compound name
benzyl (2S)-2-[[(2S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-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

566.3104 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.31768 237.1
[M+Na]+ 589.29962 233.0
[M-H]- 565.30312 244.3
[M+NH4]+ 584.34422 232.6
[M+K]+ 605.27356 234.1
[M+H-H2O]+ 549.30766 226.1
[M+HCOO]- 611.30860 243.6
[M+CH3COO]- 625.32425 259.6
[M+Na-2H]- 587.28507 225.2
[M]+ 566.30985 245.9
[M]- 566.31095 245.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.