CID 54689033

Chembl80529

Structural Information

Molecular Formula
C28H32N2O7
SMILES
CC(C)(C)OC(=O)NCCC(=O)NC1=CC=CC(=C1)C(C2CC2)C3=C(C4=C(C=C(C=C4)OC)OC3=O)O
InChI
InChI=1S/C28H32N2O7/c1-28(2,3)37-27(34)29-13-12-22(31)30-18-7-5-6-17(14-18)23(16-8-9-16)24-25(32)20-11-10-19(35-4)15-21(20)36-26(24)33/h5-7,10-11,14-16,23,32H,8-9,12-13H2,1-4H3,(H,29,34)(H,30,31)
InChIKey
UDBQSHPMEQJBIA-UHFFFAOYSA-N
Compound name
tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)methyl]anilino]-3-oxopropyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

508.22095 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.22823 215.3
[M+Na]+ 531.21017 220.2
[M-H]- 507.21367 225.0
[M+NH4]+ 526.25477 215.6
[M+K]+ 547.18411 218.0
[M+H-H2O]+ 491.21821 206.5
[M+HCOO]- 553.21915 231.5
[M+CH3COO]- 567.23480 248.3
[M+Na-2H]- 529.19562 216.4
[M]+ 508.22040 223.7
[M]- 508.22150 223.7
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.