CID 468683

[(3s,6s)-3,4,5-triacetoxy-6-[methyl(dioxo)[?]yl]tetrahydropyran-2-yl]methyl acetate

Structural Information

Molecular Formula
C35H31N3O11
SMILES
CC(=O)OCC1[C@@H](C(C([C@H](O1)N2C3=CC=CC=C3C4=C5C(=C6C7=CC=CC=C7NC6=C42)C(=O)N(C5=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C35H31N3O11/c1-15(39)45-14-23-30(46-16(2)40)31(47-17(3)41)32(48-18(4)42)35(49-23)38-22-13-9-7-11-20(22)25-27-26(33(43)37(5)34(27)44)24-19-10-6-8-12-21(19)36-28(24)29(25)38/h6-13,23,30-32,35-36H,14H2,1-5H3/t23?,30-,31?,32?,35-/m0/s1
InChIKey
APBWYWHXIZTNSS-GRPOVDMESA-N
Compound name
[(3S,6S)-3,4,5-triacetyloxy-6-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

669.19586 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.20314 249.9
[M+Na]+ 692.18508 255.5
[M-H]- 668.18858 258.9
[M+NH4]+ 687.22968 253.0
[M+K]+ 708.15902 256.1
[M+H-H2O]+ 652.19312 243.8
[M+HCOO]- 714.19406 256.7
[M+CH3COO]- 728.20971 275.1
[M+Na-2H]- 690.17053 243.7
[M]+ 669.19531 262.5
[M]- 669.19641 262.5
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.