CID 3008526

(4r)-5-[[(1s)-1-[[(1s,2r)-1-[[(1s)-1-(cyclohexylmethyl)-2-oxo-2-[1-(1h-tetrazole-5-carbonyl)butylamino]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
C40H64N10O14
SMILES
CCCC(C(=O)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/C40H64N10O14/c1-6-11-24(34(58)35-46-49-50-47-35)41-37(60)27(19-23-12-9-8-10-13-23)44-40(63)33(22(5)7-2)45-38(61)26(18-21(3)4)43-36(59)25(14-15-29(51)52)42-39(62)28(20-31(55)56)48-64-32(57)17-16-30(53)54/h21-28,33,48H,6-20H2,1-5H3,(H,41,60)(H,42,62)(H,43,59)(H,44,63)(H,45,61)(H,51,52)(H,53,54)(H,55,56)(H,46,47,49,50)/t22-,24?,25-,26+,27+,28+,33+/m1/s1
InChIKey
FPUSUGFNRJGWQR-OQWAKKKHSA-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-[[1-oxo-1-(2H-tetrazol-5-yl)pentan-2-yl]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

908.4603 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.46758 283.4
[M+Na]+ 931.44952 275.3
[M-H]- 907.45302 283.8
[M+NH4]+ 926.49412 281.9
[M+K]+ 947.42346 271.0
[M+H-H2O]+ 891.45756 257.4
[M+HCOO]- 953.45850 282.0
[M+CH3COO]- 967.47415 284.3
[M+Na-2H]- 929.43497 308.6
[M]+ 908.45975 310.5
[M]- 908.46085 310.5
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.