CID 5278497

(2r)-2-[[(3s)-3-acetamido-4-oxo-butanoyl]amino]-4-[[(1s)-1-benzhydryl-2-[[(1s)-1-[[(1s)-2-[[(1r)-1-carboxy-2-oxo-2-sulfanyl-ethyl]amino]-1-cyclohexyl-2-oxo-ethyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-2-oxo-ethyl]carbamoyl]pentanedioic acid

Structural Information

Molecular Formula
C43H52N6O16S
SMILES
CC(=O)N[C@@H](CC(=O)N[C@H](CC(C(=O)N[C@@H](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C3CCCCC3)C(=O)N[C@H](C(=O)O)C(=O)S)C(=O)O)C(=O)O)C=O
InChI
InChI=1S/C43H52N6O16S/c1-22(51)44-26(21-50)19-30(52)45-29(41(61)62)20-27(40(59)60)36(55)48-34(32(23-11-5-2-6-12-23)24-13-7-3-8-14-24)39(58)46-28(17-18-31(53)54)37(56)47-33(25-15-9-4-10-16-25)38(57)49-35(42(63)64)43(65)66/h2-3,5-8,11-14,21,25-29,32-35H,4,9-10,15-20H2,1H3,(H,44,51)(H,45,52)(H,46,58)(H,47,56)(H,48,55)(H,49,57)(H,53,54)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/t26-,27?,28-,29+,33-,34-,35+/m0/s1
InChIKey
WZFSTTYPPOYBOL-UFTIHVSWSA-N
Compound name
(2R)-2-[[(3S)-3-acetamido-4-oxobutanoyl]amino]-4-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-2-[[(1R)-1-carboxy-2-oxo-2-sulfanylethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

940.31604 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.32332 289.5
[M+Na]+ 963.30526 285.3
[M-H]- 939.30876 298.6
[M+NH4]+ 958.34986 292.1
[M+K]+ 979.27920 279.8
[M+H-H2O]+ 923.31330 264.7
[M+HCOO]- 985.31424 292.1
[M+CH3COO]- 999.32989 294.3
[M+Na-2H]- 961.29071 328.4
[M]+ 940.31549 330.6
[M]- 940.31659 330.6
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.