CID 11012304

Schembl7999291

Structural Information

Molecular Formula
C18H15NO4
SMILES
C1[C@H]2C3=CC4=C(C=C3C[C@H](N2)C5=CC6=C(C=C51)OCO6)OCO4
InChI
InChI=1S/C18H15NO4/c1-9-3-15-17(22-7-20-15)5-11(9)14-2-10-4-16-18(23-8-21-16)6-12(10)13(1)19-14/h3-6,13-14,19H,1-2,7-8H2/t13-,14-/m0/s1
InChIKey
QFWIRSVIYQGEPI-KBPBESRZSA-N
Compound name
(1S,12S)-5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

309.1001 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.107376 158.9
[M+Na]+ 332.089318 167.3
[M-H]- 308.092824 165.2
[M+NH4]+ 327.133923 175.0
[M+K]+ 348.063258 166.0
[M+H-H2O]+ 292.097360 153.7
[M+HCOO]- 354.098301 167.2
[M+CH3COO]- 368.113951 169.9
[M+Na-2H]- 330.074766 164.4
[M]+ 309.09955142 160.3
[M]- 309.10064858 160.3
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