CID 458014

.alpha.-oxonitine

Structural Information

Molecular Formula
C33H43NO12
SMILES
CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@](C3OC(=O)C4=CC=CC=C4)([C@H](C1O)OC)O)C56[C@H](C[C@H]([C@@]7([C@H]5[C@H](C2[C@H]6N(C7)C=O)OC)COC)O)OC
InChI
InChI=1S/C33H43NO12/c1-16(36)46-33-21-18(12-31(40,28(44-5)26(33)38)27(21)45-29(39)17-9-7-6-8-10-17)32-20(42-3)11-19(37)30(14-41-2)13-34(15-35)25(32)22(33)23(43-4)24(30)32/h6-10,15,18-28,37-38,40H,11-14H2,1-5H3/t18-,19-,20+,21-,22?,23+,24-,25-,26?,27?,28+,30+,31-,32?,33-/m1/s1
InChIKey
SVQZFPSKTHNMRD-RUXVPCHISA-N
Compound name
[(2R,3R,5R,6S,8R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-11-formyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

645.2785 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.28578 236.3
[M+Na]+ 668.26772 237.5
[M-H]- 644.27122 235.7
[M+NH4]+ 663.31232 249.1
[M+K]+ 684.24166 237.4
[M+H-H2O]+ 628.27576 229.8
[M+HCOO]- 690.27670 231.4
[M+CH3COO]- 704.29235 268.0
[M+Na-2H]- 666.25317 264.3
[M]+ 645.27795 243.9
[M]- 645.27905 243.9
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.