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 232.9
[M+Na]+ 567.15602 237.2
[M-H]- 543.15952 240.5
[M+NH4]+ 562.20062 242.8
[M+K]+ 583.12996 233.8
[M+H-H2O]+ 527.16406 226.4
[M+HCOO]- 589.16500 242.8
[M+CH3COO]- 603.18065 249.5
[M+Na-2H]- 565.14147 230.7
[M]+ 544.16625 241.4
[M]- 544.16735 241.4
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.