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 290.8
[M+Na]+ 967.49262 296.2
[M-H]- 943.49612 289.0
[M+NH4]+ 962.53722 291.9
[M+K]+ 983.46656 281.1
[M+H-H2O]+ 927.50066 275.6
[M+HCOO]- 989.50160 292.7
[M+CH3COO]- 1003.5173 294.8
[M+Na-2H]- 965.47807 298.3
[M]+ 944.50285 307.0
[M]- 944.50395 307.0
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.