CID 500618

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

Structural Information

Molecular Formula
C40H62N8O13
SMILES
CCCN(C(=O)NCC)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/C40H62N8O13/c1-8-18-47(40(59)41-10-3)45-36(55)30-19-27(61-22-26-14-12-11-13-15-26)21-46(30)39(58)33(23(4)5)44-37(56)34(24(6)9-2)48(60)38(57)28(16-17-31(50)51)43-35(54)29(20-32(52)53)42-25(7)49/h11-15,23-24,27-30,33-34,60H,8-10,16-22H2,1-7H3,(H,41,59)(H,42,49)(H,43,54)(H,44,56)(H,45,55)(H,50,51)(H,52,53)/t24-,27+,28+,29-,30-,33-,34-/m0/s1
InChIKey
GICNSTREUBLVTG-BWFWWLJTSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[ethylcarbamoyl(propyl)amino]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

862.44366 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.45094 287.2
[M+Na]+ 885.43288 282.6
[M-H]- 861.43638 293.2
[M+NH4]+ 880.47748 288.8
[M+K]+ 901.40682 279.4
[M+H-H2O]+ 845.44092 263.7
[M+HCOO]- 907.44186 288.8
[M+CH3COO]- 921.45751 291.1
[M+Na-2H]- 883.41833 321.9
[M]+ 862.44311 323.3
[M]- 862.44421 323.3
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.