CID 484668

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

Structural Information

Molecular Formula
C58H78N6O16
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)OC)NC(=O)CCCOC2=CC3=C(C=C2)C=CC(=C3)OCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)OC)O
InChI
InChI=1S/C58H78N6O16/c1-33(2)27-45(53(71)61-47(57(75)77-7)29-37-13-19-41(67)20-14-37)59-55(73)51(35(5)65)63-49(69)11-9-25-79-43-23-17-39-18-24-44(32-40(39)31-43)80-26-10-12-50(70)64-52(36(6)66)56(74)60-46(28-34(3)4)54(72)62-48(58(76)78-8)30-38-15-21-42(68)22-16-38/h13-24,31-36,45-48,51-52,65-68H,9-12,25-30H2,1-8H3,(H,59,73)(H,60,74)(H,61,71)(H,62,72)(H,63,69)(H,64,70)/t35-,36-,45+,46+,47+,48+,51+,52+/m1/s1
InChIKey
VTDMXYVPGODIEY-ZNVZUYAHSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[4-[7-[4-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-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-(4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1114.5475 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1115.5548 330.4
[M+Na]+ 1137.5367 328.3
[M-H]- 1113.5402 340.4
[M+NH4]+ 1132.5813 333.5
[M+K]+ 1153.5107 319.7
[M+H-H2O]+ 1097.5448 305.0
[M+HCOO]- 1159.5457 332.7
[M+CH3COO]- 1173.5614 333.9
[M+Na-2H]- 1135.5222 369.9
[M]+ 1114.5470 371.8
[M]- 1114.5480 371.8
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.