CID 135554516

3-formylrifamycin sv o-(3-methoxybutyl)oxime

Structural Information

Molecular Formula
C43H58N2O14
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/OCCC(C)OC)\C
InChI
InChI=1S/C43H58N2O14/c1-20-13-12-14-21(2)42(53)45-33-28(19-44-57-18-15-22(3)54-10)37(50)30-31(38(33)51)36(49)26(7)40-32(30)41(52)43(9,59-40)56-17-16-29(55-11)23(4)39(58-27(8)46)25(6)35(48)24(5)34(20)47/h12-14,16-17,19-20,22-25,29,34-35,39,47-51H,15,18H2,1-11H3,(H,45,53)/b13-12+,17-16+,21-14+,44-19+
InChIKey
KGMTVPVJRCIOLE-YBNBYRMGSA-N
Compound name
[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(E)-3-methoxybutoxyiminomethyl]-3,7,12,14,16,18,22-heptamethyl-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

826.3888 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.39608 282.6
[M+Na]+ 849.37802 288.1
[M+NH4]+ 844.42262 285.3
[M+K]+ 865.35196 291.9
[M-H]- 825.38152 282.4
[M+Na-2H]- 847.36347 288.9
[M]+ 826.38825 284.1
[M]- 826.38935 284.1
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.