CID 500623

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

Structural Information

Molecular Formula
C50H67N6O15P
SMILES
CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=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)OCC2=CC=CC=C2)P(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4
InChI
InChI=1S/C50H67N6O15P/c1-7-18-41(72(68,70-35-21-14-10-15-22-35)71-36-23-16-11-17-24-36)53-47(63)40-27-37(69-30-34-19-12-9-13-20-34)29-55(40)50(66)44(31(3)4)54-48(64)45(32(5)8-2)56(67)49(65)38(25-26-42(58)59)52-46(62)39(28-43(60)61)51-33(6)57/h9-17,19-24,31-32,37-41,44-45,67H,7-8,18,25-30H2,1-6H3,(H,51,57)(H,52,62)(H,53,63)(H,54,64)(H,58,59)(H,60,61)/t32-,37+,38+,39-,40-,41?,44-,45-/m0/s1
InChIKey
ZOWKXVUTBGORAW-LDFBJOGKSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-(1-diphenoxyphosphorylbutylcarbamoyl)-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-hydroxyamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1022.4402 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1023.4475 300.7
[M+Na]+ 1045.4294 300.5
[M-H]- 1021.4329 310.2
[M+NH4]+ 1040.4740 304.0
[M+K]+ 1061.4034 292.6
[M+H-H2O]+ 1005.4375 274.8
[M+HCOO]- 1067.4384 303.9
[M+CH3COO]- 1081.4541 305.9
[M+Na-2H]- 1043.4149 331.9
[M]+ 1022.4397 337.6
[M]- 1022.4407 337.6
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.