CID 480173

Tert-butyl 2-(2-{n-({n-[(5s,2r,3r,4r,6r)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)(2h-3,4,5,6-tetrahydropyran-2-yl)]carbamoyl}methyl)-2-[(1-{2-[2,2-dimethyl-n-(methylpropyl)propanoylamino]acetyl}pyrrolidin-2-yl)-n-benzylcarbonylamino]acetylamino}-n-

Structural Information

Molecular Formula
C47H75N7O13
SMILES
CCC(C)N(CC(=O)N1CCCC1C(=O)N(CC2=CC=CC=C2)CC(=O)N(CC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)CC(=O)N(CC(C)C)CC(=O)OC(C)(C)C)C(=O)C(C)(C)C
InChI
InChI=1S/C47H75N7O13/c1-12-30(4)54(45(65)46(6,7)8)26-38(60)53-20-16-19-33(53)44(64)52(22-32-17-14-13-15-18-32)25-37(59)51(24-36(58)50(21-29(2)3)27-39(61)67-47(9,10)11)23-35(57)49-43-40(48-31(5)56)42(63)41(62)34(28-55)66-43/h13-15,17-18,29-30,33-34,40-43,55,62-63H,12,16,19-28H2,1-11H3,(H,48,56)(H,49,57)/t30?,33?,34-,40-,41-,42-,43-/m1/s1
InChIKey
XJCZCCHGCHGCNL-FPUZYNOHSA-N
Compound name
tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]-[2-[benzyl-[1-[2-[butan-2-yl(2,2-dimethylpropanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]-(2-methylpropyl)amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

945.5423 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 946.54958 299.2
[M+Na]+ 968.53152 297.3
[M-H]- 944.53502 305.6
[M+NH4]+ 963.57612 301.6
[M+K]+ 984.50546 291.0
[M+H-H2O]+ 928.53956 277.9
[M+HCOO]- 990.54050 301.6
[M+CH3COO]- 1004.5562 340.5
[M+Na-2H]- 966.51697 334.3
[M]+ 945.54175 333.1
[M]- 945.54285 333.1
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.