CID 135554521

3-formylrifamycin sv o-(2-methylprop-2-enyl)oxime

Structural Information

Molecular Formula
C42H54N2O13
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/OCC(=C)C)\C
InChI
InChI=1S/C42H54N2O13/c1-19(2)18-55-43-17-27-32-37(50)30-29(36(27)49)31-39(25(8)35(30)48)57-42(10,40(31)51)54-16-15-28(53-11)22(5)38(56-26(9)45)24(7)34(47)23(6)33(46)20(3)13-12-14-21(4)41(52)44-32/h12-17,20,22-24,28,33-34,38,46-50H,1,18H2,2-11H3,(H,44,52)/b13-12+,16-15+,21-14+,43-17+
InChIKey
VMFGVCZXVUPFIS-DHYLSXSXSA-N
Compound name
[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-2-methylprop-2-enoxyiminomethyl]-6,23-dioxo-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

794.3626 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.36988 276.8
[M+Na]+ 817.35182 282.3
[M+NH4]+ 812.39642 279.5
[M+K]+ 833.32576 286.3
[M-H]- 793.35532 276.6
[M+Na-2H]- 815.33727 283.3
[M]+ 794.36205 278.3
[M]- 794.36315 278.3
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.