CID 383838

Nsc672454

Structural Information

Molecular Formula
C39H42N2O6
SMILES
CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)OC(C)(C)C
InChI
InChI=1S/C39H42N2O6/c1-26(47-39(2,3)4)35(41-38(44)46-25-33-31-21-13-11-19-29(31)30-20-12-14-22-32(30)33)36(42)40-34(23-27-15-7-5-8-16-27)37(43)45-24-28-17-9-6-10-18-28/h5-22,26,33-35H,23-25H2,1-4H3,(H,40,42)(H,41,44)
InChIKey
YOOLJUIABWGTAR-UHFFFAOYSA-N
Compound name
benzyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.30426 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.31154 254.4
[M+Na]+ 657.29348 250.6
[M-H]- 633.29698 262.8
[M+NH4]+ 652.33808 256.2
[M+K]+ 673.26742 249.0
[M+H-H2O]+ 617.30152 243.4
[M+HCOO]- 679.30246 266.8
[M+CH3COO]- 693.31811 270.7
[M+Na-2H]- 655.27893 251.0
[M]+ 634.30371 257.9
[M]- 634.30481 257.9
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.