CID 500595

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

Structural Information

Molecular Formula
C45H63N7O14
SMILES
CCCN(C(=O)OCC1=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/C45H63N7O14/c1-7-21-51(45(63)66-26-31-17-13-10-14-18-31)49-41(59)35-22-32(65-25-30-15-11-9-12-16-30)24-50(35)44(62)38(27(3)4)48-42(60)39(28(5)8-2)52(64)43(61)33(19-20-36(54)55)47-40(58)34(23-37(56)57)46-29(6)53/h9-18,27-28,32-35,38-39,64H,7-8,19-26H2,1-6H3,(H,46,53)(H,47,58)(H,48,60)(H,49,59)(H,54,55)(H,56,57)/t28-,32+,33+,34-,35-,38-,39-/m0/s1
InChIKey
OKMVNOTXVATHKP-YEFARLPMSA-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-[[phenylmethoxycarbonyl(propyl)amino]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

925.4433 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 926.45058 296.0
[M+Na]+ 948.43252 292.9
[M-H]- 924.43602 303.4
[M+NH4]+ 943.47712 298.4
[M+K]+ 964.40646 287.7
[M+H-H2O]+ 908.44056 271.2
[M+HCOO]- 970.44150 298.2
[M+CH3COO]- 984.45715 300.3
[M+Na-2H]- 946.41797 329.3
[M]+ 925.44275 334.9
[M]- 925.44385 334.9
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.