CID 135483883

3-formylrifamycin sv o-decyloxime

Structural Information

Molecular Formula
C48H68N2O13
SMILES
CCCCCCCCCCO/N=C/C1=C2C(=C3C(=C1O)C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N2)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C48H68N2O13/c1-11-12-13-14-15-16-17-18-23-61-49-25-33-38-43(56)36-35(42(33)55)37-45(31(7)41(36)54)63-48(9,46(37)57)60-24-22-34(59-10)28(4)44(62-32(8)51)30(6)40(53)29(5)39(52)26(2)20-19-21-27(3)47(58)50-38/h19-22,24-26,28-30,34,39-40,44,52-56H,11-18,23H2,1-10H3,(H,50,58)/b20-19+,24-22+,27-21-,49-25+/t26-,28+,29+,30+,34-,39-,40+,44+,48-/m0/s1
InChIKey
SSPHEDDWUYPBGO-RYCDRROQSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-decoxyiminomethyl]-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
2
Annotation Hits

1
References

3
Patents

880.47217 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.47945 285.9
[M+Na]+ 903.46139 291.8
[M-H]- 879.46489 282.0
[M+NH4]+ 898.50599 286.6
[M+K]+ 919.43533 277.6
[M+H-H2O]+ 863.46943 271.6
[M+HCOO]- 925.47037 287.4
[M+CH3COO]- 939.48602 289.8
[M+Na-2H]- 901.44684 291.0
[M]+ 880.47162 297.3
[M]- 880.47272 297.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe