CID 78265172

Rifamycin pf 42

Structural Information

Molecular Formula
C42H58N2O12
SMILES
CCN(CC)CC1=C2C(=C3C(=C1O)C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H](/C=C/C=C(\C(=O)N2)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C42H58N2O12/c1-12-44(13-2)19-27-32-37(50)30-29(36(27)49)31-39(25(8)35(30)48)56-42(10,40(31)51)54-18-17-28(53-11)22(5)38(55-26(9)45)24(7)34(47)23(6)33(46)20(3)15-14-16-21(4)41(52)43-32/h14-18,20,22-24,28,33-34,38,46-50H,12-13,19H2,1-11H3,(H,43,52)/b15-14+,18-17+,21-16-/t20-,22+,23-,24+,28+,33-,34+,38+,42+/m1/s1
InChIKey
PHNHLMKMZYDVBQ-XCAXMWIJSA-N
Compound name
[(7S,9E,11S,12S,13R,14S,15S,16R,17R,18R,19E,21Z)-26-(diethylaminomethyl)-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

782.399 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.40628 276.7
[M+Na]+ 805.38822 282.1
[M+NH4]+ 800.43282 279.3
[M+K]+ 821.36216 286.0
[M-H]- 781.39172 276.3
[M+Na-2H]- 803.37367 282.5
[M]+ 782.39845 278.0
[M]- 782.39955 278.0
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.