CID 9908834

Blx-1002

Structural Information

Molecular Formula
C20H18N2O5S
SMILES
COC(=O)C(CC1=CC=C(C=C1)OC2=CC=C(C=C2)/C=C/3\C(=O)NC(=O)S3)N
InChI
InChI=1S/C20H18N2O5S/c1-26-19(24)16(21)10-12-2-6-14(7-3-12)27-15-8-4-13(5-9-15)11-17-18(23)22-20(25)28-17/h2-9,11,16H,10,21H2,1H3,(H,22,23,25)/b17-11+
InChIKey
TWWVONQNEVLIIH-GZTJUZNOSA-N
Compound name
methyl 2-amino-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

398.09363 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.10091 193.1
[M+Na]+ 421.08285 198.4
[M-H]- 397.08635 199.7
[M+NH4]+ 416.12745 203.3
[M+K]+ 437.05679 193.0
[M+H-H2O]+ 381.09089 184.7
[M+HCOO]- 443.09183 207.0
[M+CH3COO]- 457.10748 217.6
[M+Na-2H]- 419.06830 188.5
[M]+ 398.09308 193.6
[M]- 398.09418 193.6
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