CID 497963

Carbamic acid, [(1s)-1-[(1,3-dihydro-1,3-dioxo-2h-isoindol-2-yl)acetyl]-4-(dimethylamino)-4-oxobutyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C21H27N3O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CCC(=O)N(C)C)C(=O)CN1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C21H27N3O6/c1-21(2,3)30-20(29)22-15(10-11-17(26)23(4)5)16(25)12-24-18(27)13-8-6-7-9-14(13)19(24)28/h6-9,15H,10-12H2,1-5H3,(H,22,29)/t15-/m0/s1
InChIKey
VGLLUTJNSGUVHU-HNNXBMFYSA-N
Compound name
tert-butyl N-[(3S)-6-(dimethylamino)-1-(1,3-dioxoisoindol-2-yl)-2,6-dioxohexan-3-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.18997 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.19725 197.5
[M+Na]+ 440.17919 200.9
[M-H]- 416.18269 201.5
[M+NH4]+ 435.22379 209.1
[M+K]+ 456.15313 201.1
[M+H-H2O]+ 400.18723 190.5
[M+HCOO]- 462.18817 215.0
[M+CH3COO]- 476.20382 234.4
[M+Na-2H]- 438.16464 195.3
[M]+ 417.18942 203.0
[M]- 417.19052 203.0
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.