CID 78358526

Benzoylhypacoitine

Structural Information

Molecular Formula
C31H43NO9
SMILES
CN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)COC
InChI
InChI=1S/C31H43NO9/c1-32-14-28(15-37-2)12-11-18(38-3)30-17-13-29(35)25(41-27(34)16-9-7-6-8-10-16)19(17)31(36,24(33)26(29)40-5)20(23(30)32)21(39-4)22(28)30/h6-10,17-26,33,35-36H,11-15H2,1-5H3/t17-,18+,19-,20?,21+,22-,23?,24+,25-,26+,28+,29-,30?,31-/m1/s1
InChIKey
MDFCJNFOINXVSU-LUOWNJJZSA-N
Compound name
[(2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-5,7,8-trihydroxy-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

1
Patents

573.29376 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.30104 228.2
[M+Na]+ 596.28298 230.9
[M-H]- 572.28648 228.2
[M+NH4]+ 591.32758 244.5
[M+K]+ 612.25692 227.8
[M+H-H2O]+ 556.29102 220.1
[M+HCOO]- 618.29196 224.7
[M+CH3COO]- 632.30761 231.4
[M+Na-2H]- 594.26843 226.9
[M]+ 573.29321 232.4
[M]- 573.29431 232.4
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

patents stripe