CID 165724726

1,3-dioxo-2,3-dihydro-1h-isoindol-2-yl (2r)-3-(tert-butylsulfanyl)-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)propanoate

Structural Information

Molecular Formula
C30H28N2O6S
SMILES
CC(C)(C)SC[C@@H](C(=O)ON1C(=O)C2=CC=CC=C2C1=O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C30H28N2O6S/c1-30(2,3)39-17-25(28(35)38-32-26(33)22-14-8-9-15-23(22)27(32)34)31-29(36)37-16-24-20-12-6-4-10-18(20)19-11-5-7-13-21(19)24/h4-15,24-25H,16-17H2,1-3H3,(H,31,36)/t25-/m0/s1
InChIKey
DVFJVHFNCQIUBL-VWLOTQADSA-N
Compound name
(1,3-dioxoisoindol-2-yl) (2R)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.1668 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.17408 227.9
[M+Na]+ 567.15602 236.6
[M+NH4]+ 562.20062 232.7
[M+K]+ 583.12996 233.2
[M-H]- 543.15952 229.7
[M+Na-2H]- 565.14147 229.8
[M]+ 544.16625 229.8
[M]- 544.16735 229.8
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.