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

2
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

literature stripe

Patent stripe

patents stripe