CID 495752

Nsc667505

Structural Information

Molecular Formula
C36H34N2O8S
SMILES
COC(=O)C(C(C(=O)OC)OC(=O)C1CCCN1S(=O)(=O)C2=CC=CC=C2)NC3(C4=CC=CC=C4C5=CC=CC=C53)C6=CC=CC=C6
InChI
InChI=1S/C36H34N2O8S/c1-44-34(40)31(32(35(41)45-2)46-33(39)30-22-13-23-38(30)47(42,43)25-16-7-4-8-17-25)37-36(24-14-5-3-6-15-24)28-20-11-9-18-26(28)27-19-10-12-21-29(27)36/h3-12,14-21,30-32,37H,13,22-23H2,1-2H3
InChIKey
WNYBYCBZGXRPHS-UHFFFAOYSA-N
Compound name
dimethyl 2-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]oxy-3-[(9-phenylfluoren-9-yl)amino]butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.2036 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.21088 249.8
[M+Na]+ 677.19282 249.4
[M-H]- 653.19632 261.3
[M+NH4]+ 672.23742 253.9
[M+K]+ 693.16676 248.8
[M+H-H2O]+ 637.20086 241.6
[M+HCOO]- 699.20180 257.7
[M+CH3COO]- 713.21745 264.0
[M+Na-2H]- 675.17827 248.1
[M]+ 654.20305 255.3
[M]- 654.20415 255.3
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.