CID 71655389

25-desacetylrifaximin

Structural Information

Molecular Formula
C41H49N3O10
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)O)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)/C
InChI
InChI=1S/C41H49N3O10/c1-18-13-15-44-26(17-18)42-30-27-28-36(48)24(7)38-29(27)39(50)41(8,54-38)53-16-14-25(52-9)21(4)34(46)23(6)35(47)22(5)33(45)19(2)11-10-12-20(3)40(51)43-31(32(30)44)37(28)49/h10-17,19,21-23,25,33-35,45-49H,1-9H3,(H,43,51)/b11-10+,16-14+,20-12-/t19-,21+,22+,23-,25-,33-,34+,35+,41-/m0/s1
InChIKey
DJPOZUDQVGFMDB-PTRAESDUSA-N
Compound name
(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,36-pentahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

743.3418 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.34908 262.6
[M+Na]+ 766.33102 272.6
[M-H]- 742.33452 259.1
[M+NH4]+ 761.37562 264.9
[M+K]+ 782.30496 258.6
[M+H-H2O]+ 726.33906 245.0
[M+HCOO]- 788.34000 266.1
[M+CH3COO]- 802.35565 269.3
[M+Na-2H]- 764.31647 266.7
[M]+ 743.34125 279.8
[M]- 743.34235 279.8
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