CID 132344321

2138040-04-5

Structural Information

Molecular Formula
C36H42N2O7
SMILES
CC(C)(C)OC(=O)N1CCC(CC12CCCCC2)N(CC3=C(C=CO3)C(=O)O)C(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
InChI
InChI=1S/C36H42N2O7/c1-35(2,3)45-34(42)38-19-15-24(21-36(38)17-9-4-10-18-36)37(22-31-29(32(39)40)16-20-43-31)33(41)44-23-30-27-13-7-5-11-25(27)26-12-6-8-14-28(26)30/h5-8,11-14,16,20,24,30H,4,9-10,15,17-19,21-23H2,1-3H3,(H,39,40)
InChIKey
AXFYBXNRMXMSLI-UHFFFAOYSA-N
Compound name
2-[[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]-1-azaspiro[5.5]undecan-4-yl]amino]methyl]furan-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.2992 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.30648 244.5
[M+Na]+ 637.28842 242.6
[M-H]- 613.29192 254.8
[M+NH4]+ 632.33302 249.3
[M+K]+ 653.26236 242.0
[M+H-H2O]+ 597.29646 235.5
[M+HCOO]- 659.29740 250.5
[M+CH3COO]- 673.31305 262.0
[M+Na-2H]- 635.27387 239.0
[M]+ 614.29865 243.7
[M]- 614.29975 243.7
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.