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]+ 323.11388 171.3
[M+Na]+ 345.09582 182.5
[M-H]- 321.09932 176.4
[M+NH4]+ 340.14042 184.4
[M+K]+ 361.06976 177.5
[M+H-H2O]+ 305.10386 163.4
[M+HCOO]- 367.10480 191.5
[M+CH3COO]- 381.12045 182.9
[M+Na-2H]- 343.08127 176.2
[M]+ 322.10605 176.1
[M]- 322.10715 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.