CID 164513337

2-methyl-5-{[(9h-pyrimido[4,5-b]indol-4-yl)amino]methyl}furan-3-carboxylic acid

Structural Information

Molecular Formula
C17H14N4O3
SMILES
CC1=C(C=C(O1)CNC2=NC=NC3=C2C4=CC=CC=C4N3)C(=O)O
InChI
InChI=1S/C17H14N4O3/c1-9-12(17(22)23)6-10(24-9)7-18-15-14-11-4-2-3-5-13(11)21-16(14)20-8-19-15/h2-6,8H,7H2,1H3,(H,22,23)(H2,18,19,20,21)
InChIKey
XCWBRJUZKURZCA-UHFFFAOYSA-N
Compound name
2-methyl-5-[(9H-pyrimido[4,5-b]indol-4-ylamino)methyl]furan-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.1066 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.113876 171.3
[M+Na]+ 345.095818 182.5
[M-H]- 321.099324 176.4
[M+NH4]+ 340.140423 184.4
[M+K]+ 361.069758 177.5
[M+H-H2O]+ 305.103860 163.4
[M+HCOO]- 367.104801 191.5
[M+CH3COO]- 381.120451 182.9
[M+Na-2H]- 343.081266 176.2
[M]+ 322.10605142 176.1
[M]- 322.10714858 176.1
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

No patent data available for this compound.