CID 132344383

2138197-63-2

Structural Information

Molecular Formula
C31H34N2O6S
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)N(CC2=CC=C(S2)C(=O)O)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C31H34N2O6S/c1-31(2,3)39-29(36)32-16-14-20(15-17-32)33(18-21-12-13-27(40-21)28(34)35)30(37)38-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-13,20,26H,14-19H2,1-3H3,(H,34,35)
InChIKey
MMXWPSCRBKQRGS-UHFFFAOYSA-N
Compound name
5-[[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.21375 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.22103 235.1
[M+Na]+ 585.20297 235.9
[M-H]- 561.20647 244.1
[M+NH4]+ 580.24757 242.8
[M+K]+ 601.17691 234.0
[M+H-H2O]+ 545.21101 228.1
[M+HCOO]- 607.21195 242.7
[M+CH3COO]- 621.22760 251.0
[M+Na-2H]- 583.18842 230.1
[M]+ 562.21320 239.7
[M]- 562.21430 239.7
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.