CID 135554512

3-formylrifamycin sv o-(hex-2-enyl)oxime

Structural Information

Molecular Formula
C44H58N2O13
SMILES
CCC/C=C/CO/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/C44H58N2O13/c1-11-12-13-14-19-57-45-21-29-34-39(52)32-31(38(29)51)33-41(27(7)37(32)50)59-44(9,42(33)53)56-20-18-30(55-10)24(4)40(58-28(8)47)26(6)36(49)25(5)35(48)22(2)16-15-17-23(3)43(54)46-34/h13-18,20-22,24-26,30,35-36,40,48-52H,11-12,19H2,1-10H3,(H,46,54)/b14-13+,16-15+,20-18+,23-17+,45-21+
InChIKey
MCVXGFWBTRUAEG-CJBPDVIJSA-N
Compound name
[(9E,19E,21E)-26-[(E)-[(E)-hex-2-enoxy]iminomethyl]-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

822.39386 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.40114 276.5
[M+Na]+ 845.38308 282.3
[M-H]- 821.38658 272.7
[M+NH4]+ 840.42768 277.2
[M+K]+ 861.35702 268.6
[M+H-H2O]+ 805.39112 262.5
[M+HCOO]- 867.39206 278.3
[M+CH3COO]- 881.40771 280.8
[M+Na-2H]- 843.36853 281.3
[M]+ 822.39331 287.8
[M]- 822.39441 287.8
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.