CID 13388202

(tert-butoxycarbonyl)methyl 2-(1-((4-chlorophenyl)carbonyl)-5-methoxy-2-methylindol-3-yl)acetate

Structural Information

Molecular Formula
C25H26ClNO6
SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCC(=O)OC(C)(C)C
InChI
InChI=1S/C25H26ClNO6/c1-15-19(13-22(28)32-14-23(29)33-25(2,3)4)20-12-18(31-5)10-11-21(20)27(15)24(30)16-6-8-17(26)9-7-16/h6-12H,13-14H2,1-5H3
InChIKey
FPYWWHOBBPHPFR-UHFFFAOYSA-N
Compound name
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

471.14487 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.15215 211.3
[M+Na]+ 494.13409 220.0
[M-H]- 470.13759 218.6
[M+NH4]+ 489.17869 222.2
[M+K]+ 510.10803 216.2
[M+H-H2O]+ 454.14213 203.8
[M+HCOO]- 516.14307 225.0
[M+CH3COO]- 530.15872 234.3
[M+Na-2H]- 492.11954 209.5
[M]+ 471.14432 223.8
[M]- 471.14542 223.8
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