CID 6450869

25-deacetyl 3-diethylaminomethyl rifamycin sv

Structural Information

Molecular Formula
C40H56N2O11
SMILES
CCN(CC)CC1=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)O)C)OC)C)O
InChI
InChI=1S/C40H56N2O11/c1-11-42(12-2)18-25-30-36(48)28-27(35(25)47)29-37(24(8)34(28)46)53-40(9,38(29)49)52-17-16-26(51-10)21(5)32(44)23(7)33(45)22(6)31(43)19(3)14-13-15-20(4)39(50)41-30/h13-17,19,21-23,26,31-33,43-48H,11-12,18H2,1-10H3,(H,41,50)/b14-13+,17-16+,20-15-/t19-,21+,22+,23-,26-,31-,32+,33+,40-/m0/s1
InChIKey
ZAAJDBWOTJEGCZ-RTPFIOGCSA-N
Compound name
(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-26-(diethylaminomethyl)-2,13,15,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaene-6,23-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

740.3884 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.39568 269.1
[M+Na]+ 763.37762 275.6
[M-H]- 739.38112 265.2
[M+NH4]+ 758.42222 270.2
[M+K]+ 779.35156 262.7
[M+H-H2O]+ 723.38566 255.3
[M+HCOO]- 785.38660 271.4
[M+CH3COO]- 799.40225 274.1
[M+Na-2H]- 761.36307 274.4
[M]+ 740.38785 281.6
[M]- 740.38895 281.6
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.