CID 5276603

1-[(1s)-1-[(3'as,6'as)-4'-(2-methylpropanoyl)-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
C23H36N4O4S2
SMILES
CC(C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C3(C(=O)N2C(=O)C(C)C)SCCS3)NC(=O)NC4CCCC4
InChI
InChI=1S/C23H36N4O4S2/c1-13(2)17(25-22(31)24-15-7-5-6-8-15)20(29)26-10-9-16-18(26)23(32-11-12-33-23)21(30)27(16)19(28)14(3)4/h13-18H,5-12H2,1-4H3,(H2,24,25,31)/t16-,17-,18-/m0/s1
InChIKey
SWSOZFDPJNIANA-BZSNNMDCSA-N
Compound name
1-[(2S)-1-[(3'aS,6'aS)-4'-(2-methylpropanoyl)-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

496.2178 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.22508 219.4
[M+Na]+ 519.20702 219.1
[M-H]- 495.21052 225.2
[M+NH4]+ 514.25162 234.0
[M+K]+ 535.18096 219.2
[M+H-H2O]+ 479.21506 217.7
[M+HCOO]- 541.21600 220.6
[M+CH3COO]- 555.23165 238.6
[M+Na-2H]- 517.19247 208.4
[M]+ 496.21725 218.6
[M]- 496.21835 218.6
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.