CID 3011709

[(2s,8s)-8-(hydroxymethyl)-2,3,4,6,7,8-hexahydro-1h-pyrimido[1,2-a]pyrimidin-2-yl]methyl 6-[[(1s)-2-[[(1s,2r)-1-[[(1s)-1-[[(1s)-3-amino-1-[[(1s)-1-benzyl-2-methoxy-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-hydroxy-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-6-oxo-hexanoate

Structural Information

Molecular Formula
C42H66N9O12
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)NC(=O)[C@H](C)NC(=O)CCCCC(=O)OC[C@@H]2CC[N+]3=C(N2)N[C@@H](CC3)CO)O
InChI
InChI=1S/C42H65N9O12/c1-24(2)19-30(38(58)47-31(21-33(43)54)39(59)49-32(41(61)62-5)20-27-11-7-6-8-12-27)48-40(60)36(26(4)53)50-37(57)25(3)44-34(55)13-9-10-14-35(56)63-23-29-16-18-51-17-15-28(22-52)45-42(51)46-29/h6-8,11-12,24-26,28-32,36,52-53H,9-10,13-23H2,1-5H3,(H8,43,44,45,46,47,48,49,50,54,55,57,58,59,60)/p+1/t25-,26+,28-,29-,30-,31-,32-,36-/m0/s1
InChIKey
HWNQSVMLIZFVPA-CWDYFDALSA-O
Compound name
[(2S,8S)-8-(hydroxymethyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-2-yl]methyl 6-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

888.4831 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.49038 278.6
[M+Na]+ 911.47232 275.0
[M-H]- 887.47582 277.6
[M+NH4]+ 906.51692 279.2
[M+K]+ 927.44626 268.3
[M+H-H2O]+ 871.48036 255.3
[M+HCOO]- 933.48130 279.5
[M+CH3COO]- 947.49695 282.1
[M+Na-2H]- 909.45777 311.1
[M]+ 888.48255 320.0
[M]- 888.48365 320.0
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.