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

No literature data available for this compound.

Patent stripe

patents stripe