CID 484663

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

Structural Information

Molecular Formula
C42H62N6O12
SMILES
CC[C@H](C)[C@@H](C(=O)OC)NC(=O)[C@H](CCC(=O)N)NC(=O)CCCOC1=CC2=C(C=C1)C=CC(=C2)OCCCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)OC
InChI
InChI=1S/C42H62N6O12/c1-7-25(3)37(41(55)57-5)47-39(53)31(17-19-33(43)49)45-35(51)11-9-21-59-29-15-13-27-14-16-30(24-28(27)23-29)60-22-10-12-36(52)46-32(18-20-34(44)50)40(54)48-38(26(4)8-2)42(56)58-6/h13-16,23-26,31-32,37-38H,7-12,17-22H2,1-6H3,(H2,43,49)(H2,44,50)(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t25-,26-,31-,32-,37-,38-/m0/s1
InChIKey
BPQXHJLXDQVLEH-XQQCWEHOSA-N
Compound name
methyl (2S,3S)-2-[[(2S)-5-amino-2-[4-[7-[4-[[(2S)-5-amino-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-5-oxopentanoyl]amino]-3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

842.44257 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.44985 283.1
[M+Na]+ 865.43179 281.5
[M-H]- 841.43529 288.2
[M+NH4]+ 860.47639 285.6
[M+K]+ 881.40573 274.4
[M+H-H2O]+ 825.43983 261.9
[M+HCOO]- 887.44077 286.0
[M+CH3COO]- 901.45642 322.0
[M+Na-2H]- 863.41724 319.9
[M]+ 842.44202 321.0
[M]- 842.44312 321.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.