CID 500590

(4r)-4-(n-{(1s)-1-[n-((1s)-2-{(2s,4r)-2-[n-({[(ethoxycarbonyl)methyl]amino}-n-propylcarbonylamino)carbamoyl]-4-(phenylmethoxy)pyrrolidinyl}-1-(methylethyl)-2-oxoethyl)carbamoyl]-2-methylbutyl}-n-hydroxycarbamoyl)-4-[(2s)-2-(acetylamino)-3-carboxypropanoylamino]butanoic acid

Structural Information

Molecular Formula
C42H64N8O15
SMILES
CCCN(C(=O)NCC(=O)OCC)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
InChI
InChI=1S/C42H64N8O15/c1-8-18-49(42(62)43-21-34(56)64-10-3)47-38(58)31-19-28(65-23-27-14-12-11-13-15-27)22-48(31)41(61)35(24(4)5)46-39(59)36(25(6)9-2)50(63)40(60)29(16-17-32(52)53)45-37(57)30(20-33(54)55)44-26(7)51/h11-15,24-25,28-31,35-36,63H,8-10,16-23H2,1-7H3,(H,43,62)(H,44,51)(H,45,57)(H,46,59)(H,47,58)(H,52,53)(H,54,55)/t25-,28+,29+,30-,31-,35-,36-/m0/s1
InChIKey
FCWMKESEDWZNRH-XNIFPMTCSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[(2-ethoxy-2-oxoethyl)carbamoyl-propylamino]carbamoyl]-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

920.4491 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.45638 294.3
[M+Na]+ 943.43832 288.4
[M-H]- 919.44182 301.0
[M+NH4]+ 938.48292 295.5
[M+K]+ 959.41226 285.0
[M+H-H2O]+ 903.44636 270.4
[M+HCOO]- 965.44730 295.4
[M+CH3COO]- 979.46295 297.4
[M+Na-2H]- 941.42377 329.3
[M]+ 920.44855 328.1
[M]- 920.44965 328.1
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.