CID 135554509

3-formylrifamycin sv o-heptyloxime

Structural Information

Molecular Formula
C45H62N2O13
SMILES
CCCCCCCO/N=C/C1=C2C(=C3C(=C1O)C4=C(C(=C3O)C)OC(C4=O)(O/C=C/C(C(C(C(C(C(C(C(/C=C/C=C(/C(=O)N2)\C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C45H62N2O13/c1-11-12-13-14-15-20-58-46-22-30-35-40(53)33-32(39(30)52)34-42(28(7)38(33)51)60-45(9,43(34)54)57-21-19-31(56-10)25(4)41(59-29(8)48)27(6)37(50)26(5)36(49)23(2)17-16-18-24(3)44(55)47-35/h16-19,21-23,25-27,31,36-37,41,49-53H,11-15,20H2,1-10H3,(H,47,55)/b17-16+,21-19+,24-18+,46-22+
InChIKey
PYXLQYLMYICHHJ-IRECAYPYSA-N
Compound name
[(9E,19E,21E)-26-[(E)-heptoxyiminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-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

838.4252 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.43248 279.8
[M+Na]+ 861.41442 285.7
[M-H]- 837.41792 275.9
[M+NH4]+ 856.45902 280.5
[M+K]+ 877.38836 271.8
[M+H-H2O]+ 821.42246 265.8
[M+HCOO]- 883.42340 281.5
[M+CH3COO]- 897.43905 284.0
[M+Na-2H]- 859.39987 284.8
[M]+ 838.42465 291.1
[M]- 838.42575 291.1
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.