CID 500606

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

Structural Information

Molecular Formula
C39H60N8O12
SMILES
CCCN(C(=O)N[C@@H](C)C1=CC=CC=C1)NC(=O)[C@@H]2CCCN2C(=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
InChI
InChI=1S/C39H60N8O12/c1-8-19-46(39(58)40-24(6)26-14-11-10-12-15-26)44-35(54)29-16-13-20-45(29)38(57)32(22(3)4)43-36(55)33(23(5)9-2)47(59)37(56)27(17-18-30(49)50)42-34(53)28(21-31(51)52)41-25(7)48/h10-12,14-15,22-24,27-29,32-33,59H,8-9,13,16-21H2,1-7H3,(H,40,58)(H,41,48)(H,42,53)(H,43,55)(H,44,54)(H,49,50)(H,51,52)/t23-,24-,27+,28-,29-,32-,33-/m0/s1
InChIKey
WWKNURINQHELAL-ULVJCUJWSA-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)-2-[[[(1S)-1-phenylethyl]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

832.43304 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.44032 282.5
[M+Na]+ 855.42226 278.0
[M-H]- 831.42576 289.0
[M+NH4]+ 850.46686 284.5
[M+K]+ 871.39620 275.0
[M+H-H2O]+ 815.43030 258.7
[M+HCOO]- 877.43124 284.6
[M+CH3COO]- 891.44689 286.9
[M+Na-2H]- 853.40771 317.7
[M]+ 832.43249 321.8
[M]- 832.43359 321.8
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.