CID 135554529

3-formylrifamycin sv o-(6-phenoxyhexyl)oxime

Structural Information

Molecular Formula
C50H64N2O14
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/OCCCCCCOC5=CC=CC=C5)\C
InChI
InChI=1S/C50H64N2O14/c1-27-18-17-19-28(2)49(60)52-40-35(26-51-64-24-16-11-10-15-23-62-34-20-13-12-14-21-34)44(57)37-38(45(40)58)43(56)32(6)47-39(37)48(59)50(8,66-47)63-25-22-36(61-9)29(3)46(65-33(7)53)31(5)42(55)30(4)41(27)54/h12-14,17-22,25-27,29-31,36,41-42,46,54-58H,10-11,15-16,23-24H2,1-9H3,(H,52,60)/b18-17+,25-22+,28-19+,51-26+
InChIKey
PDZVXTXKZAMECM-WGWNJRDGSA-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)-6-phenoxyhexoxyiminomethyl]-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

916.4357 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.44298 289.2
[M+Na]+ 939.42492 296.0
[M-H]- 915.42842 286.2
[M+NH4]+ 934.46952 290.4
[M+K]+ 955.39886 281.4
[M+H-H2O]+ 899.43296 274.2
[M+HCOO]- 961.43390 291.2
[M+CH3COO]- 975.44955 293.4
[M+Na-2H]- 937.41037 294.3
[M]+ 916.43515 303.5
[M]- 916.43625 303.5
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.