CID 135459783

Aminoantipyril, rifamycin

Structural Information

Molecular Formula
C49H58N4O13
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=NC5=C(N(N(C5=O)C6=CC=CC=C6)C)C)/C
InChI
InChI=1S/C49H58N4O13/c1-23-16-15-17-24(2)47(61)51-38-32(22-50-37-29(7)52(10)53(48(37)62)31-18-13-12-14-19-31)42(58)34-35(43(38)59)41(57)28(6)45-36(34)46(60)49(9,66-45)64-21-20-33(63-11)25(3)44(65-30(8)54)27(5)40(56)26(4)39(23)55/h12-23,25-27,33,39-40,44,55-59H,1-11H3,(H,51,61)/b16-15+,21-20+,24-17-,50-22?/t23-,25+,26+,27+,33-,39-,40+,44+,49-/m0/s1
InChIKey
NNRHPEWEJMRTOF-ZUUSNPDLSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-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

910.4 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.40728 283.7
[M+Na]+ 933.38922 292.6
[M-H]- 909.39272 281.2
[M+NH4]+ 928.43382 285.7
[M+K]+ 949.36316 277.6
[M+H-H2O]+ 893.39726 269.0
[M+HCOO]- 955.39820 286.5
[M+CH3COO]- 969.41385 288.7
[M+Na-2H]- 931.37467 284.0
[M]+ 910.39945 301.4
[M]- 910.40055 301.4
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.