CID 171682

Disofenin

Structural Information

Molecular Formula
C18H26N2O5
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)CN(CC(=O)O)CC(=O)O
InChI
InChI=1S/C18H26N2O5/c1-11(2)13-6-5-7-14(12(3)4)18(13)19-15(21)8-20(9-16(22)23)10-17(24)25/h5-7,11-12H,8-10H2,1-4H3,(H,19,21)(H,22,23)(H,24,25)
InChIKey
UDUSOMRJOPCWHT-UHFFFAOYSA-N
Compound name
2-[carboxymethyl-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

496
References

1534
Patents

350.18417 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.19145 184.6
[M+Na]+ 373.17339 186.7
[M-H]- 349.17689 186.1
[M+NH4]+ 368.21799 195.8
[M+K]+ 389.14733 186.5
[M+H-H2O]+ 333.18143 177.1
[M+HCOO]- 395.18237 202.3
[M+CH3COO]- 409.19802 221.2
[M+Na-2H]- 371.15884 179.7
[M]+ 350.18362 186.3
[M]- 350.18472 186.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe