CID 3088602

118582-94-8

Structural Information

Molecular Formula

C₁₉H₂₁N₃O₄

SMILES

CN1C2CC(C1C3CC4=C(C=CC(=C4C5N3C2OC5)OC)C#N)C(=O)O

InChI

InChI=1S/C19H21N3O4/c1-21-13-6-11(19(23)24)17(21)12-5-10-9(7-20)3-4-15(25-2)16(10)14-8-26-18(13)22(12)14/h3-4,11-14,17-18H,5-6,8H2,1-2H3,(H,23,24)

InChIKey

XMMSPQFCVNLKNC-UHFFFAOYSA-N

Compound name

14-cyano-11-methoxy-18-methyl-7-oxa-17,18-diazapentacyclo[7.7.1.12,5.06,17.010,15]octadeca-10,12,14-triene-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 355.1532 Da
Monoisotopic Mass: -1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	356.160476	178.5
[M+Na]+	378.142418	188.8
[M-H]-	354.145924	178.7
[M+NH4]+	373.187023	193.4
[M+K]+	394.116358	179.9
[M+H-H2O]+	338.150460	166.3
[M+HCOO]-	400.151401	183.7
[M+CH3COO]-	414.167051	186.1
[M+Na-2H]-	376.127866	177.5
[M]+	355.15265142	175.1
[M]-	355.15374858	175.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.