CID 135554537

N-demethyl rifampin

Structural Information

Molecular Formula
C42H56N4O12
SMILES
C[C@H]1/C=C/C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(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)O)O)/C=N/N5CCNCC5)\C
InChI
InChI=1S/C42H56N4O12/c1-20-11-10-12-21(2)41(54)45-32-27(19-44-46-16-14-43-15-17-46)36(51)29-30(37(32)52)35(50)25(6)39-31(29)40(53)42(8,58-39)56-18-13-28(55-9)22(3)38(57-26(7)47)24(5)34(49)23(4)33(20)48/h10-13,18-20,22-24,28,33-34,38,43,48-52H,14-17H2,1-9H3,(H,45,54)/b11-10+,18-13+,21-12+,44-19+/t20-,22+,23+,24+,28-,33-,34+,38+,42-/m0/s1
InChIKey
FKKVFHDDYXJFFL-MOSFFKILSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-piperazin-1-yliminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

808.38947 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.39675 275.4
[M+Na]+ 831.37869 280.4
[M-H]- 807.38219 268.4
[M+NH4]+ 826.42329 274.9
[M+K]+ 847.35263 266.6
[M+H-H2O]+ 791.38673 259.7
[M+HCOO]- 853.38767 276.0
[M+CH3COO]- 867.40332 278.6
[M+Na-2H]- 829.36414 276.0
[M]+ 808.38892 285.4
[M]- 808.39002 285.4
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