CID 5278500

(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]-3-hydroxy-3-oxo-propyl]amino]-2-oxo-ethyl]carbamoyl]pentanedioic acid

Structural Information

Molecular Formula
C42H50N6O16S
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](CC(=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/C42H50N6O16S/c1-21(50)43-25(20-49)17-29(51)44-28(40(60)61)18-26(39(58)59)35(54)47-33(31(22-11-5-2-6-12-22)23-13-7-3-8-14-23)38(57)45-27(19-30(52)53)36(55)46-32(24-15-9-4-10-16-24)37(56)48-34(41(62)63)42(64)65/h2-3,5-8,11-14,20,24-28,31-34H,4,9-10,15-19H2,1H3,(H,43,50)(H,44,51)(H,45,57)(H,46,55)(H,47,54)(H,48,56)(H,52,53)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/t25-,26?,27-,28+,32-,33-,34+/m0/s1
InChIKey
JOKRQHNLNNTJGX-GNHYINSRSA-N
Compound name
(2R)-2-[[(3S)-3-acetamido-4-oxobutanoyl]amino]-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-2-[[(1R)-1-carboxy-2-oxo-2-sulfanylethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-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

926.3004 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.30768 286.9
[M+Na]+ 949.28962 282.7
[M-H]- 925.29312 296.0
[M+NH4]+ 944.33422 289.6
[M+K]+ 965.26356 277.3
[M+H-H2O]+ 909.29766 262.2
[M+HCOO]- 971.29860 289.6
[M+CH3COO]- 985.31425 291.8
[M+Na-2H]- 947.27507 325.7
[M]+ 926.29985 328.1
[M]- 926.30095 328.1
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.