CID 135554515

Rifamycin af/o9

Structural Information

Molecular Formula
C41H54N2O13
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/OC(C)C)\C
InChI
InChI=1S/C41H54N2O13/c1-18(2)56-42-17-26-31-36(49)29-28(35(26)48)30-38(24(8)34(29)47)55-41(10,39(30)50)53-16-15-27(52-11)21(5)37(54-25(9)44)23(7)33(46)22(6)32(45)19(3)13-12-14-20(4)40(51)43-31/h12-19,21-23,27,32-33,37,45-49H,1-11H3,(H,43,51)/b13-12+,16-15+,20-14+,42-17+
InChIKey
ZAKLXRDOCZXZJI-TVNRUAQSSA-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)-propan-2-yloxyiminomethyl]-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

0
References

0
Patents

782.3626 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.36988 275.4
[M+Na]+ 805.35182 280.9
[M+NH4]+ 800.39642 278.0
[M+K]+ 821.32576 284.9
[M-H]- 781.35532 275.1
[M+Na-2H]- 803.33727 281.7
[M]+ 782.36205 276.8
[M]- 782.36315 276.8
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.