CID 3011590

(3s)-3-acetamido-4-[[(1r)-1-[(1s,2r)-1-[[(1s)-1-[(2r,4r)-2-[[benzylcarbamothioyl(propyl)amino]carbamoyl]-4-benzyloxy-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-butoxy]carbonyl-3-hydroxy-3-oxo-propyl]amino]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C44H61N7O12S
SMILES
CCCN(C(=S)NCC1=CC=CC=C1)NC(=O)[C@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](C)CC)OC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)OCC3=CC=CC=C3
InChI
InChI=1S/C44H61N7O12S/c1-7-19-51(44(64)45-23-29-15-11-9-12-16-29)49-40(58)34-20-31(62-25-30-17-13-10-14-18-30)24-50(34)42(60)37(26(3)4)48-41(59)38(27(5)8-2)63-43(61)33(22-36(55)56)47-39(57)32(21-35(53)54)46-28(6)52/h9-18,26-27,31-34,37-38H,7-8,19-25H2,1-6H3,(H,45,64)(H,46,52)(H,47,57)(H,48,59)(H,49,58)(H,53,54)(H,55,56)/t27-,31-,32+,33-,34-,37+,38+/m1/s1
InChIKey
UUVNJUHIZKDIBP-FCCSYQBBSA-N
Compound name
(3S)-3-acetamido-4-[[(2R)-1-[(2S,3R)-1-[[(2S)-1-[(2R,4R)-2-[[benzylcarbamothioyl(propyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]oxy-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

911.4099 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 912.41718 293.0
[M+Na]+ 934.39912 293.0
[M-H]- 910.40262 300.5
[M+NH4]+ 929.44372 296.8
[M+K]+ 950.37306 286.9
[M+H-H2O]+ 894.40716 269.7
[M+HCOO]- 956.40810 296.6
[M+CH3COO]- 970.42375 298.7
[M+Na-2H]- 932.38457 326.7
[M]+ 911.40935 338.8
[M]- 911.41045 338.8
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.