CID 6450859

Rifamycin, 3-((2-aminoethyl)thio)-

Structural Information

Molecular Formula
C39H52N2O12S
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(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]1O)C)O)C)OC(=O)C)C)OC)C)C(=C2SCCN)O)O)/C
InChI
InChI=1S/C39H52N2O12S/c1-17-11-10-12-18(2)38(49)41-28-32(46)26-25(33(47)36(28)54-16-14-40)27-35(22(6)31(26)45)53-39(8,37(27)48)51-15-13-24(50-9)19(3)34(52-23(7)42)21(5)30(44)20(4)29(17)43/h10-13,15,17,19-21,24,29-30,34,43-47H,14,16,40H2,1-9H3,(H,41,49)/b11-10+,15-13+,18-12-/t17-,19+,20+,21+,24-,29-,30+,34+,39-/m0/s1
InChIKey
CDTZUJGBFABJDP-RHGWMRLMSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-(2-aminoethylsulfanyl)-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(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

772.3241 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.33138 262.3
[M+Na]+ 795.31332 269.9
[M-H]- 771.31682 258.8
[M+NH4]+ 790.35792 264.0
[M+K]+ 811.28726 256.8
[M+H-H2O]+ 755.32136 249.5
[M+HCOO]- 817.32230 265.3
[M+CH3COO]- 831.33795 268.1
[M+Na-2H]- 793.29877 268.2
[M]+ 772.32355 277.7
[M]- 772.32465 277.7
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

patents stripe