CID 42227

Cr 603

Structural Information

Molecular Formula
C27H39N3O4
SMILES
CCCN(CCC)C(=O)[C@H](CC1=CC=C(C=C1)OCCN(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C27H39N3O4/c1-5-16-30(17-6-2)26(31)25(28-27(32)34-21-23-10-8-7-9-11-23)20-22-12-14-24(15-13-22)33-19-18-29(3)4/h7-15,25H,5-6,16-21H2,1-4H3,(H,28,32)/t25-/m0/s1
InChIKey
CKGHAJCSXJGISD-VWLOTQADSA-N
Compound name
benzyl N-[(2S)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.29407 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.30135 222.1
[M+Na]+ 492.28329 220.8
[M-H]- 468.28679 229.1
[M+NH4]+ 487.32789 229.5
[M+K]+ 508.25723 220.2
[M+H-H2O]+ 452.29133 210.5
[M+HCOO]- 514.29227 244.1
[M+CH3COO]- 528.30792 250.4
[M+Na-2H]- 490.26874 218.9
[M]+ 469.29352 228.4
[M]- 469.29462 228.4
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.