CID 3011597

(3s)-3-acetamido-4-[[(1r)-1-[(1s,2r)-1-[[(1s)-1-[(2r,4r)-4-benzyloxy-2-[[(n-methylanilino)carbamoyl-propyl-amino]carbamoyl]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
C44H62N8O13
SMILES
CCCN(C(=O)NN(C)C1=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/C44H62N8O13/c1-8-20-52(44(63)49-50(7)30-18-14-11-15-19-30)48-40(59)34-21-31(64-25-29-16-12-10-13-17-29)24-51(34)42(61)37(26(3)4)47-41(60)38(27(5)9-2)65-43(62)33(23-36(56)57)46-39(58)32(22-35(54)55)45-28(6)53/h10-19,26-27,31-34,37-38H,8-9,20-25H2,1-7H3,(H,45,53)(H,46,58)(H,47,60)(H,48,59)(H,49,63)(H,54,55)(H,56,57)/t27-,31-,32+,33-,34-,37+,38+/m1/s1
InChIKey
NDRRRKMGEINSRH-FCCSYQBBSA-N
Compound name
(3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[(2S,3R)-3-methyl-1-[[(2S)-3-methyl-1-[(2R,4R)-2-[[(N-methylanilino)carbamoyl-propylamino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]oxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

910.44366 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.45094 297.2
[M+Na]+ 933.43288 294.1
[M-H]- 909.43638 304.4
[M+NH4]+ 928.47748 299.7
[M+K]+ 949.40682 289.6
[M+H-H2O]+ 893.44092 272.4
[M+HCOO]- 955.44186 299.4
[M+CH3COO]- 969.45751 301.4
[M+Na-2H]- 931.41833 332.0
[M]+ 910.44311 337.9
[M]- 910.44421 337.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.