CID 6478560

(e)-5-(1,3-dichloro-6,12-dioxo-indolo[2,1-b]quinazolin-8-yl)-2-(9h-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid

Structural Information

Molecular Formula
C35H23Cl2N3O6
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(C/C=C/C4=CC5=C(C=C4)N6C(=NC7=C(C6=O)C(=CC(=C7)Cl)Cl)C5=O)C(=O)O
InChI
InChI=1S/C35H23Cl2N3O6/c36-19-15-26(37)30-28(16-19)38-32-31(41)24-14-18(12-13-29(24)40(32)33(30)42)6-5-11-27(34(43)44)39-35(45)46-17-25-22-9-3-1-7-20(22)21-8-2-4-10-23(21)25/h1-10,12-16,25,27H,11,17H2,(H,39,45)(H,43,44)/b6-5+
InChIKey
VVIZOQYLKTUJAW-AATRIKPKSA-N
Compound name
(E)-5-(1,3-dichloro-6,12-dioxoindolo[2,1-b]quinazolin-8-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.0964 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.10368 247.1
[M+Na]+ 674.08562 255.0
[M-H]- 650.08912 254.5
[M+NH4]+ 669.13022 253.3
[M+K]+ 690.05956 248.1
[M+H-H2O]+ 634.09366 238.2
[M+HCOO]- 696.09460 249.6
[M+CH3COO]- 710.11025 251.9
[M+Na-2H]- 672.07107 243.6
[M]+ 651.09585 257.2
[M]- 651.09695 257.2
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.