CID 23326395

Schembl10851598

Structural Information

Molecular Formula
C27H26N2O3S
SMILES
COCC(C1=CSC(=N1)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)OC
InChI
InChI=1S/C27H26N2O3S/c1-31-18-23(25(30)32-2)24-19-33-26(28-24)29-27(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,19,23H,18H2,1-2H3,(H,28,29)
InChIKey
GJRMNEIKTOCPSL-UHFFFAOYSA-N
Compound name
methyl 3-methoxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

458.1664 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.17368 211.2
[M+Na]+ 481.15562 214.6
[M-H]- 457.15912 221.9
[M+NH4]+ 476.20022 219.0
[M+K]+ 497.12956 209.2
[M+H-H2O]+ 441.16366 200.7
[M+HCOO]- 503.16460 226.6
[M+CH3COO]- 517.18025 231.0
[M+Na-2H]- 479.14107 211.4
[M]+ 458.16585 214.3
[M]- 458.16695 214.3
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