CID 482853

N-{1-[n-({5-[(2-{(2r)-2-[(tert-butoxy)carbonylamino]-3-methylbutanoylamino}(2s)-3-phenylpropanoylamino)methyl](2s,3s,4s,5s)-3,4-dihydroxyoxolan-2-yl}methyl)carbamoyl](1s)-2-phenylethyl}(2s)-2-[(tert-butoxy)carbonylamino]-3-methylbutanamide

Structural Information

Molecular Formula
C44H66N6O11
SMILES
CC(C)[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC[C@H]2[C@H]([C@@H]([C@@H](O2)CNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C44H66N6O11/c1-25(2)33(49-41(57)60-43(5,6)7)39(55)47-29(21-27-17-13-11-14-18-27)37(53)45-23-31-35(51)36(52)32(59-31)24-46-38(54)30(22-28-19-15-12-16-20-28)48-40(56)34(26(3)4)50-42(58)61-44(8,9)10/h11-20,25-26,29-36,51-52H,21-24H2,1-10H3,(H,45,53)(H,46,54)(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t29-,30-,31-,32-,33-,34+,35+,36+/m0/s1
InChIKey
DRIRMKRNNIOADI-AHLBPXQLSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[[(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]methyl]oxolan-2-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

854.47894 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.48622 285.2
[M+Na]+ 877.46816 286.0
[M-H]- 853.47166 291.9
[M+NH4]+ 872.51276 288.9
[M+K]+ 893.44210 282.4
[M+H-H2O]+ 837.47620 263.9
[M+HCOO]- 899.47714 289.1
[M+CH3COO]- 913.49279 319.1
[M+Na-2H]- 875.45361 320.5
[M]+ 854.47839 322.8
[M]- 854.47949 322.8
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.