CID 135459761

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

Structural Information

Molecular Formula
C46H60N4O12
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(CC=C)CC=C)/C
InChI
InChI=1S/C46H60N4O12/c1-13-19-50(20-14-2)29(9)49-47-22-31-36-41(56)34-33(40(31)55)35-43(28(8)39(34)54)62-46(11,44(35)57)60-21-18-32(59-12)25(5)42(61-30(10)51)27(7)38(53)26(6)37(52)23(3)16-15-17-24(4)45(58)48-36/h13-18,21-23,25-27,32,37-38,42,52-56H,1-2,19-20H2,3-12H3,(H,48,58)/b16-15+,21-18+,24-17-,47-22+,49-29+/t23-,25+,26+,27+,32-,37-,38+,42+,46-/m0/s1
InChIKey
PCEFPLFFAIZPIR-TTXNGZCYSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[(E)-1-[bis(prop-2-enyl)amino]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

860.4208 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.42808 279.2
[M+Na]+ 883.41002 284.2
[M-H]- 859.41352 276.6
[M+NH4]+ 878.45462 280.3
[M+K]+ 899.38396 271.4
[M+H-H2O]+ 843.41806 264.4
[M+HCOO]- 905.41900 281.3
[M+CH3COO]- 919.43465 283.7
[M+Na-2H]- 881.39547 288.6
[M]+ 860.42025 296.3
[M]- 860.42135 296.3
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.