CID 506163

Carbamic acid, [(1s)-1-[[(3as,6ar)-6-cyclopentyl-4-(cyclopropylcarbonyl)hexahydro-5-oxopyrrolo[3,2-b]pyrrol-1(2h)-yl]carbonyl]-2-methylpropyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C25H39N3O5
SMILES
CC(C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C(C(=O)N2C(=O)C3CC3)C4CCCC4)NC(=O)OC(C)(C)C
InChI
InChI=1S/C25H39N3O5/c1-14(2)19(26-24(32)33-25(3,4)5)23(31)27-13-12-17-20(27)18(15-8-6-7-9-15)22(30)28(17)21(29)16-10-11-16/h14-20H,6-13H2,1-5H3,(H,26,32)/t17-,18?,19-,20-/m0/s1
InChIKey
QCIVCUWDJZLHAQ-GFDAQUBOSA-N
Compound name
tert-butyl N-[(2S)-1-[(3aS,6aR)-6-cyclopentyl-4-(cyclopropanecarbonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

461.28897 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.29625 209.9
[M+Na]+ 484.27819 211.5
[M-H]- 460.28169 217.2
[M+NH4]+ 479.32279 216.8
[M+K]+ 500.25213 207.9
[M+H-H2O]+ 444.28623 205.8
[M+HCOO]- 506.28717 219.0
[M+CH3COO]- 520.30282 237.4
[M+Na-2H]- 482.26364 199.3
[M]+ 461.28842 210.9
[M]- 461.28952 210.9
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.