CID 3063486

1h-pyrrole-1-acetic acid, 2-(4,5-bis(4-methoxyphenyl)-2-thiazolyl)-, hexyl ester

Structural Information

Molecular Formula
C29H32N2O4S
SMILES
CCCCCCOC(=O)CN1C=CC=C1C2=NC(=C(S2)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC
InChI
InChI=1S/C29H32N2O4S/c1-4-5-6-7-19-35-26(32)20-31-18-8-9-25(31)29-30-27(21-10-14-23(33-2)15-11-21)28(36-29)22-12-16-24(34-3)17-13-22/h8-18H,4-7,19-20H2,1-3H3
InChIKey
HQEUDJHYQKTTKG-UHFFFAOYSA-N
Compound name
hexyl 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

504.20828 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.21556 225.5
[M+Na]+ 527.19750 233.0
[M-H]- 503.20100 236.9
[M+NH4]+ 522.24210 233.7
[M+K]+ 543.17144 227.1
[M+H-H2O]+ 487.20554 215.3
[M+HCOO]- 549.20648 243.0
[M+CH3COO]- 563.22213 239.2
[M+Na-2H]- 525.18295 219.0
[M]+ 504.20773 236.9
[M]- 504.20883 236.9
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