CID 135554507

3-formylrifamycin sv o-farnesyloxime

Structural Information

Molecular Formula
C53H72N2O13
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)/CC/C=C(\C)/CCC=C(C)C)\C
InChI
InChI=1S/C53H72N2O13/c1-28(2)17-14-18-29(3)19-15-20-30(4)23-26-66-54-27-38-43-48(61)41-40(47(38)60)42-50(36(10)46(41)59)68-53(12,51(42)62)65-25-24-39(64-13)33(7)49(67-37(11)56)35(9)45(58)34(8)44(57)31(5)21-16-22-32(6)52(63)55-43/h16-17,19,21-25,27,31,33-35,39,44-45,49,57-61H,14-15,18,20,26H2,1-13H3,(H,55,63)/b21-16+,25-24+,29-19+,30-23+,32-22+,54-27+
InChIKey
OJPCIWGYWKUXNM-ANJSYAIPSA-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)-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]iminomethyl]-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

944.5034 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.51068 300.2
[M+Na]+ 967.49262 305.9
[M+NH4]+ 962.53722 303.3
[M+K]+ 983.46656 308.7
[M-H]- 943.49612 300.8
[M+Na-2H]- 965.47807 307.6
[M]+ 944.50285 302.4
[M]- 944.50395 302.4
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.