CID 101028

Einecs 261-721-6

Structural Information

Molecular Formula
C21H15NO7S
SMILES
COC1=CC2=C(C=C1)OC3=CC=C4C5=C(C=CC2=C35)C(=O)N(C4=O)CCS(=O)(=O)O
InChI
InChI=1S/C21H15NO7S/c1-28-11-2-6-16-15(10-11)12-3-4-13-18-14(5-7-17(29-16)19(12)18)21(24)22(20(13)23)8-9-30(25,26)27/h2-7,10H,8-9H2,1H3,(H,25,26,27)
InChIKey
OLYCZVDYVLJVAE-UHFFFAOYSA-N
Compound name
2-(4-methoxy-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl)ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

425.05692 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.06420 195.2
[M+Na]+ 448.04614 213.1
[M+NH4]+ 443.09074 202.1
[M+K]+ 464.02008 204.0
[M-H]- 424.04964 197.9
[M+Na-2H]- 446.03159 199.3
[M]+ 425.05637 199.4
[M]- 425.05747 199.4
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.