CID 135459762

Rifampicin, 3-((1e,2e)-(4-(piperidine)ethylidene)hydrazono)methyl-

Structural Information

Molecular Formula
C45H60N4O12
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)/N5CCCCC5)/C
InChI
InChI=1S/C45H60N4O12/c1-22-15-14-16-23(2)44(57)47-35-30(21-46-48-28(7)49-18-12-11-13-19-49)39(54)32-33(40(35)55)38(53)27(6)42-34(32)43(56)45(9,61-42)59-20-17-31(58-10)24(3)41(60-29(8)50)26(5)37(52)25(4)36(22)51/h14-17,20-22,24-26,31,36-37,41,51-55H,11-13,18-19H2,1-10H3,(H,47,57)/b15-14+,20-17+,23-16-,46-21+,48-28+/t22-,24+,25+,26+,31-,36-,37+,41+,45-/m0/s1
InChIKey
DEPGTUHQXQTLSI-VZUCZVLZSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-[(E)-1-piperidin-1-ylethylidenehydrazinylidene]methyl]-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

848.4208 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.42808 282.7
[M+Na]+ 871.41002 287.6
[M-H]- 847.41352 277.8
[M+NH4]+ 866.45462 282.9
[M+K]+ 887.38396 274.4
[M+H-H2O]+ 831.41806 266.9
[M+HCOO]- 893.41900 283.8
[M+CH3COO]- 907.43465 286.2
[M+Na-2H]- 869.39547 287.5
[M]+ 848.42025 296.2
[M]- 848.42135 296.2
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.