CID 101684726

1-[(1s)-1-[[(2s)-2-[[(2s)-3,3-dimethyl-2-[[(2s)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-[(1-hydroxy-4,4-dimethylpentan-2-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid

Structural Information

Molecular Formula
C44H70N6O9
SMILES
CC(C)[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@H](C(=O)NC(CC(C)(C)C)CO)C2(CCCC2)C(=O)O)C(C)(C)C)N(C)C(=O)CCC3=CC=CC=C3
InChI
InChI=1S/C44H70N6O9/c1-28(2)34(49(9)32(52)20-19-29-17-11-10-12-18-29)38(55)47-35(43(6,7)8)39(56)46-31(25-33(53)50-23-15-16-24-50)37(54)48-36(44(41(58)59)21-13-14-22-44)40(57)45-30(27-51)26-42(3,4)5/h10-12,17-18,28,30-31,34-36,51H,13-16,19-27H2,1-9H3,(H,45,57)(H,46,56)(H,47,55)(H,48,54)(H,58,59)/t30?,31-,34-,35+,36+/m0/s1
InChIKey
KEQHTXSUCBEFIM-GSKLOGINSA-N
Compound name
1-[(1S)-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-[(1-hydroxy-4,4-dimethylpentan-2-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

826.52045 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.52773 264.3
[M+Na]+ 849.50967 265.7
[M-H]- 825.51317 271.3
[M+NH4]+ 844.55427 268.0
[M+K]+ 865.48361 261.4
[M+H-H2O]+ 809.51771 240.5
[M+HCOO]- 871.51865 268.7
[M+CH3COO]- 885.53430 309.0
[M+Na-2H]- 847.49512 293.6
[M]+ 826.51990 302.0
[M]- 826.52100 302.0
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.