CID 3008541

(4r)-5-[[(1s)-1-[[(1s,2r)-1-[[(1s)-1-(cyclohexylmethyl)-2-oxo-2-[[(1s)-1-(1h-tetrazol-5-yl)butyl]amino]ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-4-[[(2s)-4-hydroxy-2-[(4-hydroxy-4-oxo-butanoyl)oxyamino]-4-oxo-butanoyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C39H64N10O13
SMILES
CCC[C@@H](C1=NNN=N1)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NOC(=O)CCC(=O)O
InChI
InChI=1S/C39H64N10O13/c1-6-11-24(34-45-48-49-46-34)40-36(58)27(19-23-12-9-8-10-13-23)43-39(61)33(22(5)7-2)44-37(59)26(18-21(3)4)42-35(57)25(14-15-29(50)51)41-38(60)28(20-31(54)55)47-62-32(56)17-16-30(52)53/h21-28,33,47H,6-20H2,1-5H3,(H,40,58)(H,41,60)(H,42,57)(H,43,61)(H,44,59)(H,50,51)(H,52,53)(H,54,55)(H,45,46,48,49)/t22-,24+,25-,26+,27+,28+,33+/m1/s1
InChIKey
XJURNUJQVPDFGR-BMKXEWEVSA-N
Compound name
(4R)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoyloxyamino)propanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1S)-1-(2H-tetrazol-5-yl)butyl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

880.46545 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.47273 280.3
[M+Na]+ 903.45467 273.0
[M-H]- 879.45817 279.9
[M+NH4]+ 898.49927 278.9
[M+K]+ 919.42861 268.8
[M+H-H2O]+ 863.46271 254.6
[M+HCOO]- 925.46365 279.0
[M+CH3COO]- 939.47930 281.5
[M+Na-2H]- 901.44012 305.0
[M]+ 880.46490 307.8
[M]- 880.46600 307.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.