CID 135459760

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

Structural Information

Molecular Formula
C46H64N4O12
SMILES
CCCN(CCC)/C(=N/N=C/C1=C2C(=C3C(=C1O)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]([C@H](/C=C/C=C(\C(=O)N2)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O)/C
InChI
InChI=1S/C46H64N4O12/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/h15-18,21-23,25-27,32,37-38,42,52-56H,13-14,19-20H2,1-12H3,(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
IGGJVSYKARCDBE-TTXNGZCYSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[(E)-1-(dipropylamino)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

864.4521 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.45938 281.7
[M+Na]+ 887.44132 286.9
[M-H]- 863.44482 278.9
[M+NH4]+ 882.48592 282.8
[M+K]+ 903.41526 274.0
[M+H-H2O]+ 847.44936 267.0
[M+HCOO]- 909.45030 283.7
[M+CH3COO]- 923.46595 286.1
[M+Na-2H]- 885.42677 291.2
[M]+ 864.45155 298.8
[M]- 864.45265 298.8
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.