CID 513166

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-(2,2,2-trifluoroethyl)urea

Structural Information

Molecular Formula
C21H29F3N4O4
SMILES
CC(C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C3(CCC3)C(=O)N2C(=O)C4CC4)NC(=O)NCC(F)(F)F
InChI
InChI=1S/C21H29F3N4O4/c1-11(2)14(26-19(32)25-10-21(22,23)24)17(30)27-9-6-13-15(27)20(7-3-8-20)18(31)28(13)16(29)12-4-5-12/h11-15H,3-10H2,1-2H3,(H2,25,26,32)/t13-,14-,15-/m0/s1
InChIKey
RQALNCBSYKMIBR-KKUMJFAQSA-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-(2,2,2-trifluoroethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.21408 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.22136 206.7
[M+Na]+ 481.20330 207.7
[M-H]- 457.20680 208.8
[M+NH4]+ 476.24790 207.5
[M+K]+ 497.17724 206.6
[M+H-H2O]+ 441.21134 194.8
[M+HCOO]- 503.21228 213.1
[M+CH3COO]- 517.22793 238.3
[M+Na-2H]- 479.18875 199.4
[M]+ 458.21353 211.0
[M]- 458.21463 211.0
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.