CID 484665

Bis(tlvome)-4-[7-(4-oxo-pentyloxy)-naphthalen-2-yloxy]-butyraldehyde

Structural Information

Molecular Formula
C50H78N6O14
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)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)OC)O
InChI
InChI=1S/C50H78N6O14/c1-27(2)23-37(45(61)55-41(29(5)6)49(65)67-11)51-47(63)43(31(9)57)53-39(59)15-13-21-69-35-19-17-33-18-20-36(26-34(33)25-35)70-22-14-16-40(60)54-44(32(10)58)48(64)52-38(24-28(3)4)46(62)56-42(30(7)8)50(66)68-12/h17-20,25-32,37-38,41-44,57-58H,13-16,21-24H2,1-12H3,(H,51,63)(H,52,64)(H,53,59)(H,54,60)(H,55,61)(H,56,62)/t31-,32-,37+,38+,41+,42+,43+,44+/m1/s1
InChIKey
PNVXYPPMVNZFOQ-IGBMOESASA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[4-[7-[4-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

986.5576 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 987.56488 309.0
[M+Na]+ 1009.5468 305.0
[M-H]- 985.55032 318.3
[M+NH4]+ 1004.5914 311.7
[M+K]+ 1025.5208 296.6
[M+H-H2O]+ 969.55486 285.9
[M+HCOO]- 1031.5558 311.4
[M+CH3COO]- 1045.5715 341.7
[M+Na-2H]- 1007.5323 349.7
[M]+ 986.55705 350.8
[M]- 986.55815 350.8
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.