CID 484677

Tlvvome-4-[7-(4-oxo-pentyloxy)-naphthalen-2-yloxy]-butyraldehyde-ome

Structural Information

Molecular Formula
C40H60N4O11
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(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)OC)O
InChI
InChI=1S/C40H60N4O11/c1-23(2)20-31(37(48)43-34(24(3)4)38(49)44-35(25(5)6)40(51)53-9)41-39(50)36(26(7)45)42-32(46)12-10-18-54-29-16-14-27-15-17-30(22-28(27)21-29)55-19-11-13-33(47)52-8/h14-17,21-26,31,34-36,45H,10-13,18-20H2,1-9H3,(H,41,50)(H,42,46)(H,43,48)(H,44,49)/t26-,31+,34+,35+,36+/m1/s1
InChIKey
MKBMHFUTHUGJLK-LLVGNHPDSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[4-[7-(4-methoxy-4-oxobutoxy)naphthalen-2-yl]oxybutanoylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

772.42584 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.43312 269.5
[M+Na]+ 795.41506 276.8
[M-H]- 771.41856 278.1
[M+NH4]+ 790.45966 281.9
[M+K]+ 811.38900 260.0
[M+H-H2O]+ 755.42310 249.2
[M+HCOO]- 817.42404 241.8
[M+CH3COO]- 831.43969 304.8
[M+Na-2H]- 793.40051 303.9
[M]+ 772.42529 308.4
[M]- 772.42639 308.4
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.