CID 3077200

1,3-dihydro-4-(2-(3-(t-butylamino)-2-hydroxypropoxy)benzoyl)-2h-indol-2-one fumarate (2:1)

Structural Information

Molecular Formula
C22H26N2O4
SMILES
CC(C)(C)NCC(COC1=CC=CC=C1C(=O)C2=C3CC(=O)NC3=CC=C2)O
InChI
InChI=1S/C22H26N2O4/c1-22(2,3)23-12-14(25)13-28-19-10-5-4-7-16(19)21(27)15-8-6-9-18-17(15)11-20(26)24-18/h4-10,14,23,25H,11-13H2,1-3H3,(H,24,26)
InChIKey
HTPHEYICKAOXII-UHFFFAOYSA-N
Compound name
4-[2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoyl]-1,3-dihydroindol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

382.18927 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.19655 192.7
[M+Na]+ 405.17849 196.6
[M-H]- 381.18199 195.9
[M+NH4]+ 400.22309 203.8
[M+K]+ 421.15243 192.1
[M+H-H2O]+ 365.18653 185.0
[M+HCOO]- 427.18747 207.6
[M+CH3COO]- 441.20312 218.5
[M+Na-2H]- 403.16394 192.8
[M]+ 382.18872 192.5
[M]- 382.18982 192.5
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