CID 484666

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

Structural Information

Molecular Formula
C62H82N6O16
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(=O)C1=CC=CC=C1)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](C(C)C)C(=O)OC(=O)C4=CC=CC=C4)O
InChI
InChI=1S/C62H82N6O16/c1-35(2)31-47(55(73)67-51(37(5)6)61(79)83-59(77)42-19-13-11-14-20-42)63-57(75)53(39(9)69)65-49(71)23-17-29-81-45-27-25-41-26-28-46(34-44(41)33-45)82-30-18-24-50(72)66-54(40(10)70)58(76)64-48(32-36(3)4)56(74)68-52(38(7)8)62(80)84-60(78)43-21-15-12-16-22-43/h11-16,19-22,25-28,33-40,47-48,51-54,69-70H,17-18,23-24,29-32H2,1-10H3,(H,63,75)(H,64,76)(H,65,71)(H,66,72)(H,67,73)(H,68,74)/t39-,40-,47+,48+,51+,52+,53+,54+/m1/s1
InChIKey
PEJMULUFILVIGS-FPSVYQBGSA-N
Compound name
[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[4-[7-[4-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-benzoyloxy-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1166.5787 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1167.5860 337.1
[M+Na]+ 1189.5679 333.9
[M-H]- 1165.5714 349.5
[M+NH4]+ 1184.6125 340.5
[M+K]+ 1205.5419 323.8
[M+H-H2O]+ 1149.5760 310.4
[M+HCOO]- 1211.5769 339.5
[M+CH3COO]- 1225.5926 340.4
[M+Na-2H]- 1187.5534 377.9
[M]+ 1166.5782 383.4
[M]- 1166.5792 383.4
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.