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]+ 839.40728 282.6
[M+Na]+ 861.38922 286.9
[M-H]- 837.39272 275.5
[M+NH4]+ 856.43382 281.7
[M+K]+ 877.36316 271.7
[M+H-H2O]+ 821.39726 267.3
[M+HCOO]- 883.39820 282.7
[M+CH3COO]- 897.41385 285.1
[M+Na-2H]- 859.37467 283.2
[M]+ 838.39945 290.2
[M]- 838.40055 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.