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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.16048 187.8
[M+Na]+ 378.14242 196.8
[M+NH4]+ 373.18702 191.8
[M+K]+ 394.11636 191.7
[M-H]- 354.14592 180.8
[M+Na-2H]- 376.12787 180.8
[M]+ 355.15265 186.0
[M]- 355.15375 186.0
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.