CID 5276601

1-[(1s)-1-[(3'as,6'as)-4'-(cyclopropanecarbonyl)-5'-oxo-spiro[1,3-dithiolane-2,6'-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole]-1'-carbonyl]-2-methyl-propyl]-3-cyclopentyl-urea

Structural Information

Molecular Formula
C23H34N4O4S2
SMILES
CC(C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C3(C(=O)N2C(=O)C4CC4)SCCS3)NC(=O)NC5CCCC5
InChI
InChI=1S/C23H34N4O4S2/c1-13(2)17(25-22(31)24-15-5-3-4-6-15)20(29)26-10-9-16-18(26)23(32-11-12-33-23)21(30)27(16)19(28)14-7-8-14/h13-18H,3-12H2,1-2H3,(H2,24,25,31)/t16-,17-,18-/m0/s1
InChIKey
MILXUKWUIWWQOF-BZSNNMDCSA-N
Compound name
1-[(2S)-1-[(3'aS,6'aS)-4'-(cyclopropanecarbonyl)-5'-oxospiro[1,3-dithiolane-2,6'-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole]-1'-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.20215 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.20943 203.3
[M+Na]+ 517.19137 205.1
[M-H]- 493.19487 211.8
[M+NH4]+ 512.23597 213.4
[M+K]+ 533.16531 202.9
[M+H-H2O]+ 477.19941 203.2
[M+HCOO]- 539.20035 205.7
[M+CH3COO]- 553.21600 237.3
[M+Na-2H]- 515.17682 194.6
[M]+ 494.20160 204.7
[M]- 494.20270 204.7
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.