CID 3011589

(3s)-3-acetamido-4-[[(1r)-1-[(1s,2r)-1-[[(1s)-1-[(2r,4r)-4-benzyloxy-2-[[indoline-1-carbonyl(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
C45H61N7O13
SMILES
CCCN(C(=O)N1CCC2=CC=CC=C21)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/C45H61N7O13/c1-7-19-52(45(63)50-20-18-30-16-12-13-17-34(30)50)49-41(59)35-21-31(64-25-29-14-10-9-11-15-29)24-51(35)43(61)38(26(3)4)48-42(60)39(27(5)8-2)65-44(62)33(23-37(56)57)47-40(58)32(22-36(54)55)46-28(6)53/h9-17,26-27,31-33,35,38-39H,7-8,18-25H2,1-6H3,(H,46,53)(H,47,58)(H,48,60)(H,49,59)(H,54,55)(H,56,57)/t27-,31-,32+,33-,35-,38+,39+/m1/s1
InChIKey
PHWTYDKOICYCIO-LICLRFQOSA-N
Compound name
(3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[(2S,3R)-1-[[(2S)-1-[(2R,4R)-2-[[2,3-dihydroindole-1-carbonyl(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

907.43274 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.44002 286.9
[M+Na]+ 930.42196 285.0
[M-H]- 906.42546 292.9
[M+NH4]+ 925.46656 289.4
[M+K]+ 946.39590 282.0
[M+H-H2O]+ 890.43000 262.6
[M+HCOO]- 952.43094 289.4
[M+CH3COO]- 966.44659 291.7
[M+Na-2H]- 928.40741 312.7
[M]+ 907.43219 324.9
[M]- 907.43329 324.9
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.