CID 135459763

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

Structural Information

Molecular Formula
C44H58N4O13
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)/N5CCOCC5)/C
InChI
InChI=1S/C44H58N4O13/c1-21-12-11-13-22(2)43(56)46-34-29(20-45-47-27(7)48-15-18-58-19-16-48)38(53)31-32(39(34)54)37(52)26(6)41-33(31)42(55)44(9,61-41)59-17-14-30(57-10)23(3)40(60-28(8)49)25(5)36(51)24(4)35(21)50/h11-14,17,20-21,23-25,30,35-36,40,50-54H,15-16,18-19H2,1-10H3,(H,46,56)/b12-11+,17-14+,22-13-,45-20+,47-27+/t21-,23+,24+,25+,30-,35-,36+,40+,44-/m0/s1
InChIKey
WITVWAKSCJEKKJ-CWNGEQEISA-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-26-[(E)-[(E)-1-morpholin-4-ylethylidenehydrazinylidene]methyl]-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

850.4 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.40728 270.8
[M+Na]+ 873.38922 275.2
[M-H]- 849.39272 265.9
[M+NH4]+ 868.43382 271.1
[M+K]+ 889.36316 263.2
[M+H-H2O]+ 833.39726 257.2
[M+HCOO]- 895.39820 272.3
[M+CH3COO]- 909.41385 274.9
[M+Na-2H]- 871.37467 277.4
[M]+ 850.39945 284.3
[M]- 850.40055 284.3
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.