CID 135475441

Rifamycin, 3-((phenylimino)methyl)-

Structural Information

Molecular Formula
C44H52N2O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C=NC5=CC=CC=C5)/C
InChI
InChI=1S/C44H52N2O12/c1-21-14-13-15-22(2)43(54)46-34-29(20-45-28-16-11-10-12-17-28)38(51)31-32(39(34)52)37(50)26(6)41-33(31)42(53)44(8,58-41)56-19-18-30(55-9)23(3)40(57-27(7)47)25(5)36(49)24(4)35(21)48/h10-21,23-25,30,35-36,40,48-52H,1-9H3,(H,46,54)/b14-13+,19-18+,22-15-,45-20?/t21-,23+,24+,25+,30-,35-,36+,40+,44-/m0/s1
InChIKey
AFNLHZIKVKTAKY-KSMFDJAPSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-(phenyliminomethyl)-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

2
References

0
Patents

800.35205 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.35933 275.3
[M+Na]+ 823.34127 282.4
[M-H]- 799.34477 272.5
[M+NH4]+ 818.38587 276.8
[M+K]+ 839.31521 268.5
[M+H-H2O]+ 783.34931 260.5
[M+HCOO]- 845.35025 277.9
[M+CH3COO]- 859.36590 280.4
[M+Na-2H]- 821.32672 280.3
[M]+ 800.35150 290.7
[M]- 800.35260 290.7
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

No patent data available for this compound.