CID 135483939

Rifazacyclo 13

Structural Information

Molecular Formula
C50H71N3O12
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/N5CCCCCCCCCCCC5)/C
InChI
InChI=1S/C50H71N3O12/c1-28-21-20-22-29(2)49(61)52-40-35(27-51-53-24-18-16-14-12-10-11-13-15-17-19-25-53)44(58)37-38(45(40)59)43(57)33(6)47-39(37)48(60)50(8,65-47)63-26-23-36(62-9)30(3)46(64-34(7)54)32(5)42(56)31(4)41(28)55/h20-23,26-28,30-32,36,41-42,46,55-59H,10-19,24-25H2,1-9H3,(H,52,61)/b21-20+,26-23+,29-22-,51-27+/t28-,30+,31+,32+,36-,41-,42+,46+,50-/m0/s1
InChIKey
HVSLFZZUHGKNLQ-XJLVUENRSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-azacyclotridec-1-yliminomethyl]-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

905.5038 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 906.51108 301.7
[M+Na]+ 928.49302 308.4
[M-H]- 904.49652 296.5
[M+NH4]+ 923.53762 301.4
[M+K]+ 944.46696 289.7
[M+H-H2O]+ 888.50106 280.4
[M+HCOO]- 950.50200 301.9
[M+CH3COO]- 964.51765 303.8
[M+Na-2H]- 926.47847 302.9
[M]+ 905.50325 312.0
[M]- 905.50435 312.0
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.