CID 135459758

Rifampicin, 3-((1e,2e)-(1-(dimethylamino)ethylidene)hydrazono)methyl-

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/N=C(\C)/N(C)C)/C
InChI
InChI=1S/C42H56N4O12/c1-19-14-13-15-20(2)41(54)44-32-27(18-43-45-25(7)46(10)11)36(51)29-30(37(32)52)35(50)24(6)39-31(29)40(53)42(9,58-39)56-17-16-28(55-12)21(3)38(57-26(8)47)23(5)34(49)22(4)33(19)48/h13-19,21-23,28,33-34,38,48-52H,1-12H3,(H,44,54)/b14-13+,17-16+,20-15-,43-18+,45-25+/t19-,21+,22+,23+,28-,33-,34+,38+,42-/m0/s1
InChIKey
FTRYUQHSGONBRS-WUCFRKNXSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[(E)-1-(dimethylamino)ethylidenehydrazinylidene]methyl]-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(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

808.38947 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.39675 273.6
[M+Na]+ 831.37869 278.7
[M-H]- 807.38219 270.8
[M+NH4]+ 826.42329 274.8
[M+K]+ 847.35263 266.3
[M+H-H2O]+ 791.38673 259.1
[M+HCOO]- 853.38767 275.8
[M+CH3COO]- 867.40332 278.3
[M+Na-2H]- 829.36414 282.8
[M]+ 808.38892 290.6
[M]- 808.39002 290.6
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

No patent data available for this compound.