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 273.7
[M+Na]+ 805.38822 279.8
[M-H]- 781.39172 270.5
[M+NH4]+ 800.43282 274.8
[M+K]+ 821.36216 266.1
[M+H-H2O]+ 765.39626 259.6
[M+HCOO]- 827.39720 275.9
[M+CH3COO]- 841.41285 278.5
[M+Na-2H]- 803.37367 279.4
[M]+ 782.39845 287.3
[M]- 782.39955 287.3
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.