CID 6481111

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

Structural Information

Molecular Formula
C20H33N3O6S
SMILES
CC(C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C3(CCC3)C(=O)N2S(=O)(=O)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C20H33N3O6S/c1-12(2)14(21-18(26)29-19(3,4)5)16(24)22-11-8-13-15(22)20(9-7-10-20)17(25)23(13)30(6,27)28/h12-15H,7-11H2,1-6H3,(H,21,26)/t13-,14-,15-/m0/s1
InChIKey
CVIMZMQJOLPSRP-KKUMJFAQSA-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'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.209 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.21628 206.7
[M+Na]+ 466.19822 206.2
[M-H]- 442.20172 208.9
[M+NH4]+ 461.24282 213.1
[M+K]+ 482.17216 209.5
[M+H-H2O]+ 426.20626 197.8
[M+HCOO]- 488.20720 210.4
[M+CH3COO]- 502.22285 230.5
[M+Na-2H]- 464.18367 202.6
[M]+ 443.20845 218.1
[M]- 443.20955 218.1
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.