CID 6481112

Carbamic acid, [(1s)-1-[[(3a'r,6a's)-hexahydro-1'-(methylsulfonyl)-2'-oxospiro[cyclopentane-1,3'(4'h)-pyrrolo[3,2-b]pyrrol]-4'-yl]carbonyl]-2-methylpropyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C21H35N3O6S
SMILES
CC(C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C3(CCCC3)C(=O)N2S(=O)(=O)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C21H35N3O6S/c1-13(2)15(22-19(27)30-20(3,4)5)17(25)23-12-9-14-16(23)21(10-7-8-11-21)18(26)24(14)31(6,28)29/h13-16H,7-12H2,1-6H3,(H,22,27)/t14-,15-,16-/m0/s1
InChIKey
CARAKUSFZNHHAR-JYJNAYRXSA-N
Compound name
tert-butyl N-[(2S)-1-[(3aS,6aR)-4-methylsulfonyl-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclopentane]-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.22467 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.23195 209.5
[M+Na]+ 480.21389 212.1
[M-H]- 456.21739 212.9
[M+NH4]+ 475.25849 224.3
[M+K]+ 496.18783 212.4
[M+H-H2O]+ 440.22193 207.7
[M+HCOO]- 502.22287 215.0
[M+CH3COO]- 516.23852 229.9
[M+Na-2H]- 478.19934 205.3
[M]+ 457.22412 212.5
[M]- 457.22522 212.5
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.