CID 6444335

Rifamycin b azepinide

Structural Information

Molecular Formula
C45H60N2O13
SMILES
CC1/C=C/C=C(/C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)OCC(=O)N5CCCCCC5)\C
InChI
InChI=1S/C45H60N2O13/c1-23-15-14-16-24(2)44(55)46-30-21-32(57-22-33(49)47-18-12-10-11-13-19-47)34-35(40(30)53)39(52)28(6)42-36(34)43(54)45(8,60-42)58-20-17-31(56-9)25(3)41(59-29(7)48)27(5)38(51)26(4)37(23)50/h14-17,20-21,23,25-27,31,37-38,41,50-53H,10-13,18-19,22H2,1-9H3,(H,46,55)/b15-14+,20-17+,24-16+
InChIKey
SQWTVQLBBWXVTK-DKQCSNODSA-N
Compound name
[(9E,19E,21E)-27-[2-(azepan-1-yl)-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

836.40955 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.41683 275.3
[M+Na]+ 859.39877 275.6
[M-H]- 835.40227 268.2
[M+NH4]+ 854.44337 272.7
[M+K]+ 875.37271 254.9
[M+H-H2O]+ 819.40681 256.6
[M+HCOO]- 881.40775 273.8
[M+CH3COO]- 895.42340 276.3
[M+Na-2H]- 857.38422 274.4
[M]+ 836.40900 282.5
[M]- 836.41010 282.5
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.