CID 507071

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

Structural Information

Molecular Formula
C44H66N6O14
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C44H66N6O14/c1-5-26(4)38(43(62)48-32(23-27-12-8-6-9-13-27)41(60)49-33(44(63)64)24-28-14-10-7-11-15-28)50-42(61)31(22-25(2)3)47-40(59)30(17-20-36(54)55)46-39(58)29(16-19-35(52)53)45-34(51)18-21-37(56)57/h7,10-11,14-15,25-27,29-33,38H,5-6,8-9,12-13,16-24H2,1-4H3,(H,45,51)(H,46,58)(H,47,59)(H,48,62)(H,49,60)(H,50,61)(H,52,53)(H,54,55)(H,56,57)(H,63,64)/t26-,29-,30+,31-,32-,33-,38-/m0/s1
InChIKey
KUCLYLONBHNDIW-OSDJWFIKSA-N
Compound name
(4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

902.4637 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.47098 287.3
[M+Na]+ 925.45292 281.4
[M-H]- 901.45642 293.9
[M+NH4]+ 920.49752 288.6
[M+K]+ 941.42686 276.8
[M+H-H2O]+ 885.46096 262.8
[M+HCOO]- 947.46190 288.7
[M+CH3COO]- 961.47755 291.0
[M+Na-2H]- 923.43837 326.4
[M]+ 902.46315 321.7
[M]- 902.46425 321.7
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.