CID 3011605

(3s)-3-acetamido-4-[[(1r)-1-[(1s,2r)-1-[[(1s)-1-[(2r,4r)-4-benzyloxy-2-[[pentyl-[[(1s)-1-phenylethyl]carbamoyl]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
C47H67N7O13
SMILES
CCCCCN(C(=O)N[C@@H](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/C47H67N7O13/c1-8-10-17-22-54(47(65)48-30(6)33-20-15-12-16-21-33)52-43(61)37-23-34(66-27-32-18-13-11-14-19-32)26-53(37)45(63)40(28(3)4)51-44(62)41(29(5)9-2)67-46(64)36(25-39(58)59)50-42(60)35(24-38(56)57)49-31(7)55/h11-16,18-21,28-30,34-37,40-41H,8-10,17,22-27H2,1-7H3,(H,48,65)(H,49,55)(H,50,60)(H,51,62)(H,52,61)(H,56,57)(H,58,59)/t29-,30+,34-,35+,36-,37-,40+,41+/m1/s1
InChIKey
KFIFGTOZMQLFIY-OQHJFBPRSA-N
Compound name
(3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[(2S,3R)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2R,4R)-2-[[pentyl-[[(1S)-1-phenylethyl]carbamoyl]amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-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

937.4797 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 938.48698 299.7
[M+Na]+ 960.46892 297.2
[M-H]- 936.47242 307.2
[M+NH4]+ 955.51352 302.3
[M+K]+ 976.44286 291.5
[M+H-H2O]+ 920.47696 274.8
[M+HCOO]- 982.47790 302.1
[M+CH3COO]- 996.49355 304.1
[M+Na-2H]- 958.45437 333.5
[M]+ 937.47915 340.1
[M]- 937.48025 340.1
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.