CID 484675

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

Structural Information

Molecular Formula
C41H61N5O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)OC)NC(=O)[C@H](CCC(=O)N)NC(=O)CCCOC1=CC2=C(C=C1)C=CC(=C2)OCCCC(=O)OC
InChI
InChI=1S/C41H61N5O12/c1-8-25(4)36(39(52)46-37(26(5)47)40(53)44-32(21-24(2)3)41(54)56-7)45-38(51)31(17-18-33(42)48)43-34(49)11-9-19-57-29-15-13-27-14-16-30(23-28(27)22-29)58-20-10-12-35(50)55-6/h13-16,22-26,31-32,36-37,47H,8-12,17-21H2,1-7H3,(H2,42,48)(H,43,49)(H,44,53)(H,45,51)(H,46,52)/t25-,26+,31-,32-,36-,37-/m0/s1
InChIKey
XBPRWAXEIFPVIP-GTXLNFAMSA-N
Compound name
methyl (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[4-[7-(4-methoxy-4-oxobutoxy)naphthalen-2-yl]oxybutanoylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

815.4317 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.43898 276.9
[M+Na]+ 838.42092 276.0
[M-H]- 814.42442 282.2
[M+NH4]+ 833.46552 279.6
[M+K]+ 854.39486 267.9
[M+H-H2O]+ 798.42896 256.0
[M+HCOO]- 860.42990 280.2
[M+CH3COO]- 874.44555 313.7
[M+Na-2H]- 836.40637 312.5
[M]+ 815.43115 314.5
[M]- 815.43225 314.5
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.