CID 513165

1-[(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]-3-allyl-urea

Structural Information

Molecular Formula
C22H32N4O4
SMILES
CC(C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C3(CCC3)C(=O)N2C(=O)C4CC4)NC(=O)NCC=C
InChI
InChI=1S/C22H32N4O4/c1-4-11-23-21(30)24-16(13(2)3)19(28)25-12-8-15-17(25)22(9-5-10-22)20(29)26(15)18(27)14-6-7-14/h4,13-17H,1,5-12H2,2-3H3,(H2,23,24,30)/t15-,16-,17-/m0/s1
InChIKey
KPXUKSSKGPKBQO-ULQDDVLXSA-N
Compound name
1-[(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]-3-prop-2-enylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.24237 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.24965 206.3
[M+Na]+ 439.23159 206.9
[M-H]- 415.23509 211.9
[M+NH4]+ 434.27619 208.6
[M+K]+ 455.20553 205.6
[M+H-H2O]+ 399.23963 195.8
[M+HCOO]- 461.24057 216.8
[M+CH3COO]- 475.25622 233.5
[M+Na-2H]- 437.21704 198.3
[M]+ 416.24182 213.7
[M]- 416.24292 213.7
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.