CID 3063480

1h-pyrrole-1-acetic acid, 2-(4,5-bis(4-methoxyphenyl)-2-thiazolyl)-, 3-methylbutyl ester

Structural Information

Molecular Formula
C28H30N2O4S
SMILES
CC(C)CCOC(=O)CN1C=CC=C1C2=NC(=C(S2)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC
InChI
InChI=1S/C28H30N2O4S/c1-19(2)15-17-34-25(31)18-30-16-5-6-24(30)28-29-26(20-7-11-22(32-3)12-8-20)27(35-28)21-9-13-23(33-4)14-10-21/h5-14,16,19H,15,17-18H2,1-4H3
InChIKey
XIADGJCVEGDIKD-UHFFFAOYSA-N
Compound name
3-methylbutyl 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

490.19263 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.19991 221.2
[M+Na]+ 513.18185 228.7
[M-H]- 489.18535 232.9
[M+NH4]+ 508.22645 229.9
[M+K]+ 529.15579 223.7
[M+H-H2O]+ 473.18989 211.5
[M+HCOO]- 535.19083 238.0
[M+CH3COO]- 549.20648 237.3
[M+Na-2H]- 511.16730 214.3
[M]+ 490.19208 231.8
[M]- 490.19318 231.8
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