CID 3011596

(3s)-3-acetamido-4-[[(1r)-1-[(1s,2r)-1-[[(1s)-1-[(2r,4r)-4-benzyloxy-2-[[indan-1-ylcarbamoyl(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
C46H63N7O13
SMILES
CCCN(C(=O)NC1CCC2=CC=CC=C12)NC(=O)[C@H]3C[C@H](CN3C(=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)OCC4=CC=CC=C4
InChI
InChI=1S/C46H63N7O13/c1-7-20-53(46(64)49-33-19-18-30-16-12-13-17-32(30)33)51-42(60)36-21-31(65-25-29-14-10-9-11-15-29)24-52(36)44(62)39(26(3)4)50-43(61)40(27(5)8-2)66-45(63)35(23-38(57)58)48-41(59)34(22-37(55)56)47-28(6)54/h9-17,26-27,31,33-36,39-40H,7-8,18-25H2,1-6H3,(H,47,54)(H,48,59)(H,49,64)(H,50,61)(H,51,60)(H,55,56)(H,57,58)/t27-,31-,33?,34+,35-,36-,39+,40+/m1/s1
InChIKey
RGXPLTSJTWOTCF-YSCZRPPVSA-N
Compound name
(3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[(2S,3R)-1-[[(2S)-1-[(2R,4R)-2-[[2,3-dihydro-1H-inden-1-ylcarbamoyl(propyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-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

921.44836 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.45564 294.3
[M+Na]+ 944.43758 292.2
[M-H]- 920.44108 301.7
[M+NH4]+ 939.48218 297.2
[M+K]+ 960.41152 291.4
[M+H-H2O]+ 904.44562 270.1
[M+HCOO]- 966.44656 297.0
[M+CH3COO]- 980.46221 299.1
[M+Na-2H]- 942.42303 324.2
[M]+ 921.44781 333.5
[M]- 921.44891 333.5
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.