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

literature stripe

Patent stripe

patents stripe