CID 484667

Bis(thr-leu-val)-4-[7-(4-oxo-pentyloxy)-naphthalen-2-yloxy]-butyraldehyde

Structural Information

Molecular Formula
C48H74N6O14
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)CCCOC1=CC2=C(C=C1)C=CC(=C2)OCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)O
InChI
InChI=1S/C48H74N6O14/c1-25(2)21-35(43(59)53-39(27(5)6)47(63)64)49-45(61)41(29(9)55)51-37(57)13-11-19-67-33-17-15-31-16-18-34(24-32(31)23-33)68-20-12-14-38(58)52-42(30(10)56)46(62)50-36(22-26(3)4)44(60)54-40(28(7)8)48(65)66/h15-18,23-30,35-36,39-42,55-56H,11-14,19-22H2,1-10H3,(H,49,61)(H,50,62)(H,51,57)(H,52,58)(H,53,59)(H,54,60)(H,63,64)(H,65,66)/t29-,30-,35+,36+,39+,40+,41+,42+/m1/s1
InChIKey
NHXIZUYKZAXSCW-JJZJRLBGSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[4-[7-[4-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

958.5263 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.53358 303.3
[M+Na]+ 981.51552 298.8
[M-H]- 957.51902 312.2
[M+NH4]+ 976.56012 305.8
[M+K]+ 997.48946 291.9
[M+H-H2O]+ 941.52356 280.0
[M+HCOO]- 1003.5245 305.5
[M+CH3COO]- 1017.5402 307.4
[M+Na-2H]- 979.50097 343.8
[M]+ 958.52575 343.7
[M]- 958.52685 343.7
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.