CID 5199772

Nsc681321

Structural Information

Molecular Formula
C41H37N3O8
SMILES
COC(=O)C(C(C(=O)OC)N(C(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)NC3(C4=CC=CC=C4C5=CC=CC=C53)C6=CC=CC=C6
InChI
InChI=1S/C41H37N3O8/c1-49-37(45)35(42-41(30-20-10-5-11-21-30)33-24-14-12-22-31(33)32-23-13-15-25-34(32)41)36(38(46)50-2)44(40(48)52-27-29-18-8-4-9-19-29)43-39(47)51-26-28-16-6-3-7-17-28/h3-25,35-36,42H,26-27H2,1-2H3,(H,43,47)
InChIKey
OYRSWVWOSZFOMX-UHFFFAOYSA-N
Compound name
dimethyl 2-[(9-phenylfluoren-9-yl)amino]-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

699.25806 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.26534 259.6
[M+Na]+ 722.24728 255.3
[M-H]- 698.25078 271.9
[M+NH4]+ 717.29188 259.6
[M+K]+ 738.22122 256.7
[M+H-H2O]+ 682.25532 246.4
[M+HCOO]- 744.25626 275.3
[M+CH3COO]- 758.27191 281.4
[M+Na-2H]- 720.23273 258.6
[M]+ 699.25751 263.9
[M]- 699.25861 263.9
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.