CID 2729222

Ddz-phe-oh

Structural Information

Molecular Formula
C21H25NO6
SMILES
CC(C)(C1=CC(=CC(=C1)OC)OC)OC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C21H25NO6/c1-21(2,15-11-16(26-3)13-17(12-15)27-4)28-20(25)22-18(19(23)24)10-14-8-6-5-7-9-14/h5-9,11-13,18H,10H2,1-4H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKey
MRRFBTOYJLDDTC-SFHVURJKSA-N
Compound name
(2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

387.16818 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.175456 191.1
[M+Na]+ 410.157398 194.5
[M-H]- 386.160904 196.0
[M+NH4]+ 405.202003 201.0
[M+K]+ 426.131338 193.4
[M+H-H2O]+ 370.165440 182.6
[M+HCOO]- 432.166381 209.6
[M+CH3COO]- 446.182031 220.5
[M+Na-2H]- 408.142846 191.9
[M]+ 387.16763142 195.5
[M]- 387.16872858 195.5
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