CID 480174

Tert-butyl 2-[[2-[[(2r,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino]-2-oxo-ethyl]-[2-[[2-[(2-amino-2-oxo-ethyl)-[2-[benzyl-[1-[2-[2,2-dimethylpropanoyl(sec-butyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]-isobutyl-amino]acetyl]amino]acetate

Structural Information

Molecular Formula
C51H81N9O15
SMILES
CCC(C)N(CC(=O)N1CCCC1C(=O)N(CC2=CC=CC=C2)CC(=O)N(CC(=O)N)CC(=O)N(CC(C)C)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)OC(C)(C)C)C(=O)C(C)(C)C
InChI
InChI=1S/C51H81N9O15/c1-12-32(4)60(49(73)50(6,7)8)28-42(68)59-20-16-19-35(59)48(72)58(22-34-17-14-13-15-18-34)27-41(67)56(23-37(52)63)26-39(65)55(21-31(2)3)25-40(66)57(29-43(69)75-51(9,10)11)24-38(64)54-47-44(53-33(5)62)46(71)45(70)36(30-61)74-47/h13-15,17-18,31-32,35-36,44-47,61,70-71H,12,16,19-30H2,1-11H3,(H2,52,63)(H,53,62)(H,54,64)/t32?,35?,36-,44-,45-,46-,47-/m1/s1
InChIKey
YXZNTIMBVZEJHF-FPVMFSSOSA-N
Compound name
tert-butyl 2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]-[2-[[2-[(2-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]acetyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1059.5852 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1060.5925 318.8
[M+Na]+ 1082.5744 313.8
[M-H]- 1058.5779 326.8
[M+NH4]+ 1077.6190 320.6
[M+K]+ 1098.5484 309.3
[M+H-H2O]+ 1042.5825 296.0
[M+HCOO]- 1104.5834 319.9
[M+CH3COO]- 1118.5991 321.4
[M+Na-2H]- 1080.5599 358.3
[M]+ 1059.5847 352.5
[M]- 1059.5857 352.5
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.