CID 484654

Bis(tlvoh)-5-[3-(4-oxo-pentyloxy)-phenoxy]-pentan-2-one

Structural Information

Molecular Formula
C44H72N6O14
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=CC(=CC=C1)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/C44H72N6O14/c1-23(2)20-31(39(55)49-35(25(5)6)43(59)60)45-41(57)37(27(9)51)47-33(53)16-12-18-63-29-14-11-15-30(22-29)64-19-13-17-34(54)48-38(28(10)52)42(58)46-32(21-24(3)4)40(56)50-36(26(7)8)44(61)62/h11,14-15,22-28,31-32,35-38,51-52H,12-13,16-21H2,1-10H3,(H,45,57)(H,46,58)(H,47,53)(H,48,54)(H,49,55)(H,50,56)(H,59,60)(H,61,62)/t27-,28-,31+,32+,35+,36+,37+,38+/m1/s1
InChIKey
AVALAKHRNOPNOX-ZYUWKUPESA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[4-[3-[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]phenoxy]butanoylamino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

908.5107 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.51798 294.1
[M+Na]+ 931.49992 288.9
[M-H]- 907.50342 302.6
[M+NH4]+ 926.54452 296.1
[M+K]+ 947.47386 282.2
[M+H-H2O]+ 891.50796 271.0
[M+HCOO]- 953.50890 296.1
[M+CH3COO]- 967.52455 326.7
[M+Na-2H]- 929.48537 334.6
[M]+ 908.51015 332.1
[M]- 908.51125 332.1
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.