CID 14146239

Chembl872

Structural Information

Molecular Formula
C18H23N3O4
SMILES
CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3NC(=O)N)(CC)CC(=O)O
InChI
InChI=1S/C18H23N3O4/c1-3-10-6-5-7-11-14-12(20-17(19)24)9-25-18(4-2,8-13(22)23)16(14)21-15(10)11/h5-7,12,21H,3-4,8-9H2,1-2H3,(H,22,23)(H3,19,20,24)
InChIKey
FOYLTCVVCSZQDD-UHFFFAOYSA-N
Compound name
2-[4-(carbamoylamino)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

345.16885 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.17613 181.0
[M+Na]+ 368.15807 189.2
[M+NH4]+ 363.20267 187.4
[M+K]+ 384.13201 185.4
[M-H]- 344.16157 182.3
[M+Na-2H]- 366.14352 182.2
[M]+ 345.16830 182.2
[M]- 345.16940 182.2
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