CID 78358536

Beiwutine

Structural Information

Molecular Formula
C33H45NO12
SMILES
CC(=O)O[C@]12[C@H]3[C@H]([C@](C[C@]3(C45[C@H](C[C@H]([C@@]6([C@H]4[C@H](C1C5N(C6)C)OC)COC)O)OC)O)([C@H]([C@@H]2O)OC)O)OC(=O)C7=CC=CC=C7
InChI
InChI=1S/C33H45NO12/c1-16(35)46-33-20-21(43-5)22-29(15-41-3)14-34(2)24(20)32(22,19(42-4)12-18(29)36)31(40)13-30(39,27(44-6)25(33)37)26(23(31)33)45-28(38)17-10-8-7-9-11-17/h7-11,18-27,36-37,39-40H,12-15H2,1-6H3/t18-,19+,20?,21+,22-,23+,24?,25+,26-,27+,29+,30-,31+,32?,33+/m1/s1
InChIKey
GPTAWZLFSGYZGC-KMCXPBINSA-N
Compound name
[(2S,3S,4R,5R,6S,7S,8S,13R,14R,16S,17R,18R)-8-acetyloxy-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-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

647.2942 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.30148 257.4
[M+Na]+ 670.28342 261.4
[M-H]- 646.28692 254.3
[M+NH4]+ 665.32802 258.1
[M+K]+ 686.25736 255.5
[M+H-H2O]+ 630.29146 245.5
[M+HCOO]- 692.29240 259.7
[M+CH3COO]- 706.30805 266.3
[M+Na-2H]- 668.26887 265.4
[M]+ 647.29365 261.3
[M]- 647.29475 261.3
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.