CID 71587987

Asymmtate

Structural Information

Molecular Formula
C46H56N4O5
SMILES
CCCCCCCCCCCC(=O)OC1=CC=C(C=C1)C[C@H]2C(=O)N([C@@H](C3N2C(=O)CCN3C(=O)NCC4=CC=CC=C4)C)CC5=CC=CC6=CC=CC=C65
InChI
InChI=1S/C46H56N4O5/c1-3-4-5-6-7-8-9-10-14-24-43(52)55-39-27-25-35(26-28-39)31-41-45(53)49(33-38-22-17-21-37-20-15-16-23-40(37)38)34(2)44-48(30-29-42(51)50(41)44)46(54)47-32-36-18-12-11-13-19-36/h11-13,15-23,25-28,34,41,44H,3-10,14,24,29-33H2,1-2H3,(H,47,54)/t34-,41+,44?/m1/s1
InChIKey
WUXZJFDQDIJBKF-GBWQGBPGSA-N
Compound name
[4-[[(6S,9R)-1-(benzylcarbamoyl)-9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]methyl]phenyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.42505 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.43233 288.0
[M+Na]+ 767.41427 284.3
[M-H]- 743.41777 293.1
[M+NH4]+ 762.45887 279.6
[M+K]+ 783.38821 276.2
[M+H-H2O]+ 727.42231 269.4
[M+HCOO]- 789.42325 290.7
[M+CH3COO]- 803.43890 293.1
[M+Na-2H]- 765.39972 279.1
[M]+ 744.42450 287.3
[M]- 744.42560 287.3
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.