CID 482205

(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]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C50H67N6O14P
SMILES
CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=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)OCC2=CC=CC=C2)P(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4
InChI
InChI=1S/C50H67N6O14P/c1-7-18-41(71(67,69-35-21-14-10-15-22-35)70-36-23-16-11-17-24-36)53-48(64)40-27-37(68-30-34-19-12-9-13-20-34)29-56(40)50(66)44(31(3)4)54-49(65)45(32(5)8-2)55-46(62)38(25-26-42(58)59)52-47(63)39(28-43(60)61)51-33(6)57/h9-17,19-24,31-32,37-41,44-45H,7-8,18,25-30H2,1-6H3,(H,51,57)(H,52,63)(H,53,64)(H,54,65)(H,55,62)(H,58,59)(H,60,61)/t32-,37+,38+,39-,40-,41?,44-,45-/m0/s1
InChIKey
DTIFYZVHOZNZDG-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]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1006.4453 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1007.4526 299.1
[M+Na]+ 1029.4345 299.5
[M-H]- 1005.4380 307.9
[M+NH4]+ 1024.4791 302.5
[M+K]+ 1045.4085 291.7
[M+H-H2O]+ 989.44256 273.4
[M+HCOO]- 1051.4435 302.4
[M+CH3COO]- 1065.4592 304.5
[M+Na-2H]- 1027.4200 329.7
[M]+ 1006.4448 336.1
[M]- 1006.4458 336.1
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.