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 276.3
[M+Na]+ 849.37802 281.9
[M-H]- 825.38152 272.9
[M+NH4]+ 844.42262 277.1
[M+K]+ 865.35196 268.0
[M+H-H2O]+ 809.38606 262.3
[M+HCOO]- 871.38700 278.2
[M+CH3COO]- 885.40265 280.7
[M+Na-2H]- 847.36347 281.7
[M]+ 826.38825 288.5
[M]- 826.38935 288.5
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.