CID 500581

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

Structural Information

Molecular Formula
C46H65N7O12
SMILES
CCCC(C(=O)NCC1=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)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)OCC3=CC=CC=C3
InChI
InChI=1S/C46H65N7O12/c1-7-15-33(41(59)47-24-30-16-11-9-12-17-30)50-44(62)36-22-32(65-26-31-18-13-10-14-19-31)25-53(36)46(64)39(27(3)4)51-45(63)40(28(5)8-2)52-42(60)34(20-21-37(55)56)49-43(61)35(23-38(57)58)48-29(6)54/h9-14,16-19,27-28,32-36,39-40H,7-8,15,20-26H2,1-6H3,(H,47,59)(H,48,54)(H,49,61)(H,50,62)(H,51,63)(H,52,60)(H,55,56)(H,57,58)/t28-,32+,33?,34+,35-,36-,39-,40-/m0/s1
InChIKey
YQOXTZSDUOOSIQ-NGDKZNMXSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[1-(benzylamino)-1-oxopentan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

907.4691 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.47638 294.7
[M+Na]+ 930.45832 292.6
[M-H]- 906.46182 301.3
[M+NH4]+ 925.50292 297.3
[M+K]+ 946.43226 287.8
[M+H-H2O]+ 890.46636 269.9
[M+HCOO]- 952.46730 297.2
[M+CH3COO]- 966.48295 299.3
[M+Na-2H]- 928.44377 328.0
[M]+ 907.46855 334.7
[M]- 907.46965 334.7
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.