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]+ 567.317676 237.1
[M+Na]+ 589.299618 233.0
[M-H]- 565.303124 244.3
[M+NH4]+ 584.344223 232.6
[M+K]+ 605.273558 234.1
[M+H-H2O]+ 549.307660 226.1
[M+HCOO]- 611.308601 243.6
[M+CH3COO]- 625.324251 259.6
[M+Na-2H]- 587.285066 225.2
[M]+ 566.30985142 245.9
[M]- 566.31094858 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

literature stripe

Patent stripe

No patent data available for this compound.