CID 3011710

[6-[[[(2s,8s)-8-(hydroxymethyl)-1,3,4,6,7,8-hexahydro-2h-pyrimido[1,2-a]pyrimidin-2-yl]methyl]amino]-1,6-dioxohexyl]-ala-thr-leu-asn-phe-ome

Structural Information

Molecular Formula
C42H67N10O11
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)NC[C@@H]2CC[N+]3=C(N2)N[C@@H](CC3)CO)O
InChI
InChI=1S/C42H66N10O11/c1-24(2)19-30(38(59)48-31(21-33(43)55)39(60)50-32(41(62)63-5)20-27-11-7-6-8-12-27)49-40(61)36(26(4)54)51-37(58)25(3)45-35(57)14-10-9-13-34(56)44-22-28-15-17-52-18-16-29(23-53)47-42(52)46-28/h6-8,11-12,24-26,28-32,36,53-54H,9-10,13-23H2,1-5H3,(H9,43,44,45,46,47,48,49,50,51,55,56,57,58,59,60,61)/p+1/t25-,26+,28-,29-,30-,31-,32-,36-/m0/s1
InChIKey
ULOKXVJTTPPDTI-CWDYFDALSA-O
Compound name
methyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[6-[[(2S,8S)-2-(hydroxymethyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methylamino]-6-oxohexanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

887.4991 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.50638 279.4
[M+Na]+ 910.48832 275.6
[M-H]- 886.49182 278.2
[M+NH4]+ 905.53292 280.0
[M+K]+ 926.46226 270.2
[M+H-H2O]+ 870.49636 255.9
[M+HCOO]- 932.49730 280.2
[M+CH3COO]- 946.51295 282.7
[M+Na-2H]- 908.47377 313.7
[M]+ 887.49855 321.8
[M]- 887.49965 321.8
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.