CID 3042211

(+-)-3'-(4-(2'-hydroxyethyl)piperazinyl)propyl-4-benzamido-n,n-dipropyl glutaramate dioxalate

Structural Information

Molecular Formula
C27H44N4O5
SMILES
CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CC1)CCO)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C27H44N4O5/c1-3-13-31(14-4-2)27(35)24(28-26(34)23-9-6-5-7-10-23)11-12-25(33)36-22-8-15-29-16-18-30(19-17-29)20-21-32/h5-7,9-10,24,32H,3-4,8,11-22H2,1-2H3,(H,28,34)
InChIKey
ANNNVEIBKJXERR-UHFFFAOYSA-N
Compound name
3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

504.33118 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.33846 226.1
[M+Na]+ 527.32040 221.9
[M-H]- 503.32390 226.5
[M+NH4]+ 522.36500 228.0
[M+K]+ 543.29434 220.0
[M+H-H2O]+ 487.32844 214.2
[M+HCOO]- 549.32938 237.8
[M+CH3COO]- 563.34503 248.4
[M+Na-2H]- 525.30585 220.2
[M]+ 504.33063 227.1
[M]- 504.33173 227.1
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

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