CID 135563759

Rifampin rifampin

Structural Information

Molecular Formula
C43H58N4O13
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2(C(=CNN3CCN(CC3)C)C(=O)C4=C(C2=O)C(=C(C5=C4C(=O)[C@](O5)(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
InChI
InChI=1S/C43H58N4O13/c1-21-12-11-13-22(2)41(55)45-43(56)28(20-44-47-17-15-46(9)16-18-47)36(52)30-31(40(43)54)35(51)26(6)38-32(30)39(53)42(8,60-38)58-19-14-29(57-10)23(3)37(59-27(7)48)25(5)34(50)24(4)33(21)49/h11-14,19-21,23-25,29,33-34,37,44,49-51,56H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,28-20?/t21-,23+,24+,25+,29-,33-,34+,37+,42-,43?/m0/s1
InChIKey
PDXAOJYCRAECBL-LQFVUYKWSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,25-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[[(4-methylpiperazin-1-yl)amino]methylidene]-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21-hexaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

838.4 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.407276 282.6
[M+Na]+ 861.389218 286.9
[M-H]- 837.392724 275.5
[M+NH4]+ 856.433823 281.7
[M+K]+ 877.363158 271.7
[M+H-H2O]+ 821.397260 267.3
[M+HCOO]- 883.398201 282.7
[M+CH3COO]- 897.413851 285.1
[M+Na-2H]- 859.374666 283.2
[M]+ 838.39945142 290.2
[M]- 838.40054858 290.2
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.