CID 135554528

Reprimun

Structural Information

Molecular Formula
C46H56N2O14
SMILES
CC1/C=C/C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/OCCOC5=CC=CC=C5)\C
InChI
InChI=1S/C46H56N2O14/c1-23-14-13-15-24(2)45(56)48-36-31(22-47-60-21-20-58-30-16-11-10-12-17-30)40(53)33-34(41(36)54)39(52)28(6)43-35(33)44(55)46(8,62-43)59-19-18-32(57-9)25(3)42(61-29(7)49)27(5)38(51)26(4)37(23)50/h10-19,22-23,25-27,32,37-38,42,50-54H,20-21H2,1-9H3,(H,48,56)/b14-13+,19-18+,24-15+,47-22+
InChIKey
SYTUVFMLCUYKEL-CFLDOXKCSA-N
Compound name
[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-2-phenoxyethoxyiminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

860.37317 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.38045 286.5
[M+Na]+ 883.36239 292.3
[M+NH4]+ 878.40699 289.4
[M+K]+ 899.33633 296.4
[M-H]- 859.36589 286.9
[M+Na-2H]- 881.34784 293.3
[M]+ 860.37262 288.3
[M]- 860.37372 288.3
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.