CID 457818

[acetoxy-ethyl-trihydroxy-trimethoxy-(methoxymethyl)[?]yl] benzoate

Structural Information

Molecular Formula
C34H47NO11
SMILES
CCN1C[C@@]2([C@@H](CC([C@]34C1[C@H](CC23OC)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)O)COC
InChI
InChI=1S/C34H47NO11/c1-7-35-16-30(17-41-3)22(37)13-23(42-4)33-20-14-31(40)27(45-29(39)19-11-9-8-10-12-19)24(20)34(46-18(2)36,26(38)28(31)43-5)21(25(33)35)15-32(30,33)44-6/h8-12,20-28,37-38,40H,7,13-17H2,1-6H3/t20-,21+,22-,23?,24-,25?,26+,27-,28+,30+,31-,32?,33-,34+/m1/s1
InChIKey
XDOMNJUCFKZELI-IAZHRPJGSA-N
Compound name
[(1S,2R,3R,4R,5R,6S,7S,8S,9S,13S,14R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,17-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

1
References

0
Patents

645.31494 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.32222 239.3
[M+Na]+ 668.30416 241.1
[M-H]- 644.30766 238.5
[M+NH4]+ 663.34876 254.1
[M+K]+ 684.27810 240.1
[M+H-H2O]+ 628.31220 232.0
[M+HCOO]- 690.31314 234.0
[M+CH3COO]- 704.32879 266.6
[M+Na-2H]- 666.28961 239.2
[M]+ 645.31439 246.7
[M]- 645.31549 246.7
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.