CID 135475446

Rifametane

Structural Information

Molecular Formula
C44H60N4O12
SMILES
CCN(CC)/C(=N/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)/C
InChI
InChI=1S/C44H60N4O12/c1-13-48(14-2)27(9)47-45-20-29-34-39(54)32-31(38(29)53)33-41(26(8)37(32)52)60-44(11,42(33)55)58-19-18-30(57-12)23(5)40(59-28(10)49)25(7)36(51)24(6)35(50)21(3)16-15-17-22(4)43(56)46-34/h15-21,23-25,30,35-36,40,50-54H,13-14H2,1-12H3,(H,46,56)/b16-15+,19-18+,22-17-,45-20+,47-27+/t21-,23+,24+,25+,30-,35-,36+,40+,44-/m0/s1
InChIKey
MPNLXDYNHVIMAT-WDJJWENTSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[(E)-1-(diethylamino)ethylidenehydrazinylidene]methyl]-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

7
References

925
Patents

836.4208 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.42808 283.3
[M+Na]+ 859.41002 289.1
[M+NH4]+ 854.45462 286.6
[M+K]+ 875.38396 291.9
[M-H]- 835.41352 283.7
[M+Na-2H]- 857.39547 290.5
[M]+ 836.42025 285.4
[M]- 836.42135 285.4
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