CID 5481256

(2s)-n-[4-((2s)-2-{(2s)-2-[(phenylmethoxy)carbonylamino]propanoylamino}-3-methylbutanoylamino)(1s,4s,2r,3r)-2,3-dihydroxy-6-methyl-1-(2-methylpropyl)heptyl]-2-{(2s)-2-[(phenylmethoxy)carbonylamino]propanoylamino}-3-methylbutanamide

Structural Information

Molecular Formula
C44H68N6O10
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)[C@H]([C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)OCC1=CC=CC=C1)O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C44H68N6O10/c1-25(2)21-33(47-41(55)35(27(5)6)49-39(53)29(9)45-43(57)59-23-31-17-13-11-14-18-31)37(51)38(52)34(22-26(3)4)48-42(56)36(28(7)8)50-40(54)30(10)46-44(58)60-24-32-19-15-12-16-20-32/h11-20,25-30,33-38,51-52H,21-24H2,1-10H3,(H,45,57)(H,46,58)(H,47,55)(H,48,56)(H,49,53)(H,50,54)/t29-,30-,33-,34-,35-,36-,37+,38+/m0/s1
InChIKey
XBAKNSMYYVNYCH-NZEKSVNGSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(4S,5R,6R,7S)-5,6-dihydroxy-2,9-dimethyl-7-[[(2S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]decan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

840.4997 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.50698 288.6
[M+Na]+ 863.48892 287.6
[M-H]- 839.49242 296.9
[M+NH4]+ 858.53352 292.4
[M+K]+ 879.46286 279.5
[M+H-H2O]+ 823.49696 264.9
[M+HCOO]- 885.49790 292.4
[M+CH3COO]- 899.51355 317.9
[M+Na-2H]- 861.47437 328.4
[M]+ 840.49915 336.2
[M]- 840.50025 336.2
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.