CID 3011585

(3s)-3-acetamido-4-[[(1r)-1-[(1s,2r)-1-[[(1s)-1-[(2r,4r)-4-benzyloxy-2-[[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
C37H55N7O13
SMILES
CCCN(C(=O)N)NC(=O)[C@H]1C[C@H](CN1C(=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)OCC2=CC=CC=C2
InChI
InChI=1S/C37H55N7O13/c1-7-14-44(37(38)55)42-33(51)27-15-24(56-19-23-12-10-9-11-13-23)18-43(27)35(53)30(20(3)4)41-34(52)31(21(5)8-2)57-36(54)26(17-29(48)49)40-32(50)25(16-28(46)47)39-22(6)45/h9-13,20-21,24-27,30-31H,7-8,14-19H2,1-6H3,(H2,38,55)(H,39,45)(H,40,50)(H,41,52)(H,42,51)(H,46,47)(H,48,49)/t21-,24-,25+,26-,27-,30+,31+/m1/s1
InChIKey
PBLAYCVOCISCOA-IALYXLQJSA-N
Compound name
(3S)-3-acetamido-4-[[(2R)-1-[(2S,3R)-1-[[(2S)-1-[(2R,4R)-2-[[carbamoyl(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

805.3858 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.39308 273.7
[M+Na]+ 828.37502 270.0
[M-H]- 804.37852 279.2
[M+NH4]+ 823.41962 275.5
[M+K]+ 844.34896 266.5
[M+H-H2O]+ 788.38306 250.9
[M+HCOO]- 850.38400 275.9
[M+CH3COO]- 864.39965 311.4
[M+Na-2H]- 826.36047 306.3
[M]+ 805.38525 308.9
[M]- 805.38635 308.9
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.