CID 146034867

Rifamycin, [3-[[3-(dimethylamino)-1-piperidinyl]imino]methyl]-

Structural Information

Molecular Formula
C45H62N4O12
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/N5CCCC(C5)N(C)C)/C
InChI
InChI=1S/C45H62N4O12/c1-22-14-12-15-23(2)44(57)47-35-30(20-46-49-18-13-16-29(21-49)48(9)10)39(54)32-33(40(35)55)38(53)27(6)42-34(32)43(56)45(8,61-42)59-19-17-31(58-11)24(3)41(60-28(7)50)26(5)37(52)25(4)36(22)51/h12,14-15,17,19-20,22,24-26,29,31,36-37,41,51-55H,13,16,18,21H2,1-11H3,(H,47,57)/b14-12+,19-17+,23-15-,46-20+/t22-,24+,25+,26+,29?,31-,36-,37+,41+,45-/m0/s1
InChIKey
UIYKABASHGHDHN-DMRJZQCTSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[3-(dimethylamino)piperidin-1-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

850.4364 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.44368 284.7
[M+Na]+ 873.42562 290.0
[M-H]- 849.42912 280.0
[M+NH4]+ 868.47022 285.1
[M+K]+ 889.39956 276.4
[M+H-H2O]+ 833.43366 269.4
[M+HCOO]- 895.43460 286.0
[M+CH3COO]- 909.45025 288.3
[M+Na-2H]- 871.41107 290.0
[M]+ 850.43585 298.7
[M]- 850.43695 298.7
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.