CID 132344254

2137095-89-5

Structural Information

Molecular Formula
C31H35N3O6
SMILES
CC(C)(C)OC(=O)N1CCC[C@H](C1)N(CC2=CC=C(N2)C(=O)O)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C31H35N3O6/c1-31(2,3)40-29(37)33-16-8-9-21(18-33)34(17-20-14-15-27(32-20)28(35)36)30(38)39-19-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h4-7,10-15,21,26,32H,8-9,16-19H2,1-3H3,(H,35,36)/t21-/m1/s1
InChIKey
SDVAPPMBGGJVSN-OAQYLSRUSA-N
Compound name
5-[[9H-fluoren-9-ylmethoxycarbonyl-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]methyl]-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.25256 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.25984 229.2
[M+Na]+ 568.24178 229.1
[M-H]- 544.24528 236.0
[M+NH4]+ 563.28638 234.6
[M+K]+ 584.21572 226.5
[M+H-H2O]+ 528.24982 220.4
[M+HCOO]- 590.25076 238.4
[M+CH3COO]- 604.26641 248.5
[M+Na-2H]- 566.22723 224.3
[M]+ 545.25201 229.5
[M]- 545.25311 229.5
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.