CID 500603

(4r)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s,2s)-1-[[(1s)-1-[(2s,4r)-4-benzyloxy-2-[[[(1s)-1-phenylpropyl]carbamoyl-propyl-amino]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-butyl]-hydroxy-amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C47H68N8O13
SMILES
CCCN(C(=O)N[C@@H](CC)C1=CC=CC=C1)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)N(C(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)O)OCC3=CC=CC=C3
InChI
InChI=1S/C47H68N8O13/c1-8-23-54(47(66)50-34(10-3)32-19-15-12-16-20-32)52-43(62)37-24-33(68-27-31-17-13-11-14-18-31)26-53(37)46(65)40(28(4)5)51-44(63)41(29(6)9-2)55(67)45(64)35(21-22-38(57)58)49-42(61)36(25-39(59)60)48-30(7)56/h11-20,28-29,33-37,40-41,67H,8-10,21-27H2,1-7H3,(H,48,56)(H,49,61)(H,50,66)(H,51,63)(H,52,62)(H,57,58)(H,59,60)/t29-,33+,34-,35+,36-,37-,40-,41-/m0/s1
InChIKey
JNTQZERWRMYZKM-HGTMFXJUSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[hydroxy-[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[[(1S)-1-phenylpropyl]carbamoyl-propylamino]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

952.4906 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.49788 305.2
[M+Na]+ 975.47982 301.8
[M-H]- 951.48332 313.1
[M+NH4]+ 970.52442 307.7
[M+K]+ 991.45376 297.2
[M+H-H2O]+ 935.48786 279.8
[M+HCOO]- 997.48880 307.2
[M+CH3COO]- 1011.5045 309.0
[M+Na-2H]- 973.46527 340.9
[M]+ 952.49005 346.5
[M]- 952.49115 346.5
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.