CID 135564528

25-desacetylrifapentine

Structural Information

Molecular Formula
C45H62N4O11
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)O)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C6CCCC6)\C
InChI
InChI=1S/C45H62N4O11/c1-23-12-11-13-24(2)44(57)47-35-30(22-46-49-19-17-48(18-20-49)29-14-9-10-15-29)40(54)32-33(41(35)55)39(53)28(6)42-34(32)43(56)45(7,60-42)59-21-16-31(58-8)25(3)37(51)27(5)38(52)26(4)36(23)50/h11-13,16,21-23,25-27,29,31,36-38,50-55H,9-10,14-15,17-20H2,1-8H3,(H,47,57)/b12-11+,21-16+,24-13+,46-22+/t23-,25+,26+,27-,31-,36-,37+,38+,45-/m0/s1
InChIKey
LPUNEQQTZOWCNO-WHXRYXKQSA-N
Compound name
(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21E)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,13,15,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaene-6,23-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

834.4415 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.44878 285.4
[M+Na]+ 857.43072 291.4
[M-H]- 833.43422 279.1
[M+NH4]+ 852.47532 285.4
[M+K]+ 873.40466 280.6
[M+H-H2O]+ 817.43876 269.4
[M+HCOO]- 879.43970 286.2
[M+CH3COO]- 893.45535 288.4
[M+Na-2H]- 855.41617 283.5
[M]+ 834.44095 294.6
[M]- 834.44205 294.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.