CID 5329099

Orantinib

Structural Information

Molecular Formula
C18H18N2O3
SMILES
CC1=C(NC(=C1CCC(=O)O)C)/C=C\2/C3=CC=CC=C3NC2=O
InChI
InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/b14-9-
InChIKey
NHFDRBXTEDBWCZ-ZROIWOOFSA-N
Compound name
3-[2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

116
References

5322
Patents

310.13174 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.13902 175.0
[M+Na]+ 333.12096 183.4
[M-H]- 309.12446 177.0
[M+NH4]+ 328.16556 190.0
[M+K]+ 349.09490 176.4
[M+H-H2O]+ 293.12900 168.4
[M+HCOO]- 355.12994 190.9
[M+CH3COO]- 369.14559 200.2
[M+Na-2H]- 331.10641 171.7
[M]+ 310.13119 173.5
[M]- 310.13229 173.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe