CID 42229

Cr 830

Structural Information

Molecular Formula
C29H43N3O4
SMILES
CCCN(CCC)C(=O)[C@H](CC1=CC=C(C=C1)OCCN(CC)CC)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C29H43N3O4/c1-5-18-32(19-6-2)28(33)27(30-29(34)36-23-25-12-10-9-11-13-25)22-24-14-16-26(17-15-24)35-21-20-31(7-3)8-4/h9-17,27H,5-8,18-23H2,1-4H3,(H,30,34)/t27-/m0/s1
InChIKey
MHXGLXUTEUVPGE-MHZLTWQESA-N
Compound name
benzyl N-[(2S)-3-[4-[2-(diethylamino)ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.32535 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.33263 231.0
[M+Na]+ 520.31457 228.8
[M-H]- 496.31807 237.5
[M+NH4]+ 515.35917 237.2
[M+K]+ 536.28851 227.7
[M+H-H2O]+ 480.32261 219.0
[M+HCOO]- 542.32355 252.3
[M+CH3COO]- 556.33920 256.1
[M+Na-2H]- 518.30002 226.7
[M]+ 497.32480 237.9
[M]- 497.32590 237.9
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

No patent data available for this compound.