CID 6444341

Rifamycin, 4-o-(2-(di-2-propenylamino)-2-oxoethyl)-

Structural Information

Molecular Formula
C45H58N2O13
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)N(CC=C)CC=C)\C
InChI
InChI=1S/C45H58N2O13/c1-12-18-47(19-13-2)33(49)22-57-32-21-30-40(53)35-34(32)36-42(28(8)39(35)52)60-45(10,43(36)54)58-20-17-31(56-11)25(5)41(59-29(9)48)27(7)38(51)26(6)37(50)23(3)15-14-16-24(4)44(55)46-30/h12-17,20-21,23,25-27,31,37-38,41,50-53H,1-2,18-19,22H2,3-11H3,(H,46,55)/b15-14+,20-17+,24-16+
InChIKey
MHTJOVRCLPHPDE-DKQCSNODSA-N
Compound name
[(9E,19E,21E)-27-[2-[bis(prop-2-enyl)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

834.39386 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.40114 277.0
[M+Na]+ 857.38308 282.3
[M-H]- 833.38658 274.4
[M+NH4]+ 852.42768 278.0
[M+K]+ 873.35702 268.1
[M+H-H2O]+ 817.39112 262.3
[M+HCOO]- 879.39206 279.0
[M+CH3COO]- 893.40771 281.5
[M+Na-2H]- 855.36853 282.8
[M]+ 834.39331 291.3
[M]- 834.39441 291.3
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.