CID 484660

Bis(tlvoh)-5-[6-(4-oxo-pentyloxy)-pyridin-2-yloxy]-pentan-2-one

Structural Information

Molecular Formula
C43H71N7O14
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=NC(=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/C43H71N7O14/c1-22(2)20-28(38(55)49-34(24(5)6)42(59)60)44-40(57)36(26(9)51)46-30(53)14-12-18-63-32-16-11-17-33(48-32)64-19-13-15-31(54)47-37(27(10)52)41(58)45-29(21-23(3)4)39(56)50-35(25(7)8)43(61)62/h11,16-17,22-29,34-37,51-52H,12-15,18-21H2,1-10H3,(H,44,57)(H,45,58)(H,46,53)(H,47,54)(H,49,55)(H,50,56)(H,59,60)(H,61,62)/t26-,27-,28+,29+,34+,35+,36+,37+/m1/s1
InChIKey
RGFVYRFWKNIOJN-UZKYZXKHSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[4-[6-[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]pyridin-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

909.5059 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 910.51318 293.9
[M+Na]+ 932.49512 288.1
[M-H]- 908.49862 300.7
[M+NH4]+ 927.53972 295.1
[M+K]+ 948.46906 280.5
[M+H-H2O]+ 892.50316 270.3
[M+HCOO]- 954.50410 295.1
[M+CH3COO]- 968.51975 297.2
[M+Na-2H]- 930.48057 331.7
[M]+ 909.50535 330.2
[M]- 909.50645 330.2
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.