CID 3063490

101001-51-8

Structural Information

Molecular Formula
C30H26N2O4S
SMILES
COC1=CC=C(C=C1)C2=C(SC(=N2)C3=CC=CN3CC(=O)OCC4=CC=CC=C4)C5=CC=C(C=C5)OC
InChI
InChI=1S/C30H26N2O4S/c1-34-24-14-10-22(11-15-24)28-29(23-12-16-25(35-2)17-13-23)37-30(31-28)26-9-6-18-32(26)19-27(33)36-20-21-7-4-3-5-8-21/h3-18H,19-20H2,1-2H3
InChIKey
ODFKSZVLPPXHBS-UHFFFAOYSA-N
Compound name
benzyl 2-[2-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

510.16132 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.16860 225.0
[M+Na]+ 533.15054 233.3
[M-H]- 509.15404 239.8
[M+NH4]+ 528.19514 232.2
[M+K]+ 549.12448 227.0
[M+H-H2O]+ 493.15858 214.2
[M+HCOO]- 555.15952 243.2
[M+CH3COO]- 569.17517 233.8
[M+Na-2H]- 531.13599 220.0
[M]+ 510.16077 233.8
[M]- 510.16187 233.8
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