CID 3011602

(3s)-3-acetamido-4-[[(1r)-1-[(1s,2r)-1-[[(1s)-1-[(2r,4r)-4-benzyloxy-2-[[methyl-[[(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
C43H59N7O13
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@@H]1C(=O)NN(C)C(=O)N[C@@H](C)C2=CC=CC=C2)OCC3=CC=CC=C3)OC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C43H59N7O13/c1-8-25(4)37(63-42(60)32(21-35(54)55)46-38(56)31(20-34(52)53)45-27(6)51)40(58)47-36(24(2)3)41(59)50-22-30(62-23-28-15-11-9-12-16-28)19-33(50)39(57)48-49(7)43(61)44-26(5)29-17-13-10-14-18-29/h9-18,24-26,30-33,36-37H,8,19-23H2,1-7H3,(H,44,61)(H,45,51)(H,46,56)(H,47,58)(H,48,57)(H,52,53)(H,54,55)/t25-,26+,30-,31+,32-,33-,36+,37+/m1/s1
InChIKey
JEUCOTJAGSPBHW-LXJHAPIMSA-N
Compound name
(3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[(2S,3R)-3-methyl-1-[[(2S)-3-methyl-1-[(2R,4R)-2-[[methyl-[[(1S)-1-phenylethyl]carbamoyl]amino]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

881.4171 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.42438 289.2
[M+Na]+ 904.40632 286.6
[M-H]- 880.40982 296.6
[M+NH4]+ 899.45092 291.9
[M+K]+ 920.38026 281.5
[M+H-H2O]+ 864.41436 264.6
[M+HCOO]- 926.41530 291.9
[M+CH3COO]- 940.43095 294.1
[M+Na-2H]- 902.39177 322.6
[M]+ 881.41655 329.9
[M]- 881.41765 329.9
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.