CID 6476345

Rifamycin b, n-(2,4-imidazolidinedione), amide

Structural Information

Molecular Formula
C42H52N4O15
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=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)OCC(=O)NN5C(=O)CNC5=O)/C
InChI
InChI=1S/C42H52N4O15/c1-18-11-10-12-19(2)40(55)44-25-15-27(58-17-28(48)45-46-29(49)16-43-41(46)56)30-31(36(25)53)35(52)23(6)38-32(30)39(54)42(8,61-38)59-14-13-26(57-9)20(3)37(60-24(7)47)22(5)34(51)21(4)33(18)50/h10-15,18,20-22,26,33-34,37,50-53H,16-17H2,1-9H3,(H,43,56)(H,44,55)(H,45,48)/b11-10+,14-13+,19-12-/t18-,20+,21+,22+,26-,33-,34+,37+,42-/m0/s1
InChIKey
JDAMCJDSSYOETE-LNCXJTBSSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-[2-[(2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethoxy]-2,15,17,29-tetrahydroxy-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

852.3429 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.35018 275.5
[M+Na]+ 875.33212 280.6
[M-H]- 851.33562 270.5
[M+NH4]+ 870.37672 275.6
[M+K]+ 891.30606 268.8
[M+H-H2O]+ 835.34016 260.5
[M+HCOO]- 897.34110 276.6
[M+CH3COO]- 911.35675 279.1
[M+Na-2H]- 873.31757 274.2
[M]+ 852.34235 285.2
[M]- 852.34345 285.2
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.