CID 49767767

5-allyloxy-3-[[(5s)-6-[[(1s)-5-[[2-(2-allyloxy-2-oxo-ethyl)-2,4-dihydroxy-4-oxo-butanoyl]amino]-1-benzyloxycarbonyl-pentyl]amino]-5-(benzyloxycarbonylamino)-6-oxo-hexyl]carbamoyl]-3-hydroxy-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C45H58N4O17
SMILES
C=CCOC(=O)CC(CC(=O)O)(C(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCCNC(=O)C(CC(=O)O)(CC(=O)OCC=C)O)C(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O
InChI
InChI=1S/C45H58N4O17/c1-3-23-63-37(54)27-44(61,25-35(50)51)41(58)46-21-13-11-19-33(49-43(60)66-30-32-17-9-6-10-18-32)39(56)48-34(40(57)65-29-31-15-7-5-8-16-31)20-12-14-22-47-42(59)45(62,26-36(52)53)28-38(55)64-24-4-2/h3-10,15-18,33-34,61-62H,1-2,11-14,19-30H2,(H,46,58)(H,47,59)(H,48,56)(H,49,60)(H,50,51)(H,52,53)/t33-,34-,44?,45?/m0/s1
InChIKey
UOMBOBDEDDXQOL-PJEMKJSDSA-N
Compound name
3-[[(5S)-6-[[(2S)-6-[[2-(carboxymethyl)-2-hydroxy-4-oxo-4-prop-2-enoxybutanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoyl]-3-hydroxy-5-oxo-5-prop-2-enoxypentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

926.3797 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.38698 271.6
[M+Na]+ 949.36892 269.9
[M-H]- 925.37242 276.0
[M+NH4]+ 944.41352 272.9
[M+K]+ 965.34286 260.9
[M+H-H2O]+ 909.37696 248.6
[M+HCOO]- 971.37790 273.7
[M+CH3COO]- 985.39355 314.5
[M+Na-2H]- 947.35437 302.9
[M]+ 926.37915 295.5
[M]- 926.38025 295.5
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

No patent data available for this compound.