CID 135483856

Rifamycin af 05

Structural Information

Molecular Formula
C51H58N2O13
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=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)O)/C=N/OC(C5=CC=CC=C5)C6=CC=CC=C6)/C
InChI
InChI=1S/C51H58N2O13/c1-26-17-16-18-27(2)50(61)53-40-35(25-52-66-48(33-19-12-10-13-20-33)34-21-14-11-15-22-34)44(58)37-38(45(40)59)43(57)31(6)47-39(37)49(60)51(8,65-47)63-24-23-36(62-9)28(3)46(64-32(7)54)30(5)42(56)29(4)41(26)55/h10-26,28-30,36,41-42,46,48,55-59H,1-9H3,(H,53,61)/b17-16+,24-23+,27-18-,52-25+/t26-,28+,29+,30+,36-,41-,42+,46+,51-/m0/s1
InChIKey
ZGOGYVJXKPGNCZ-SDDCJGPJSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-benzhydryloxyiminomethyl]-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
2
Annotation Hits

1
References

0
Patents

906.39386 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.40114 287.0
[M+Na]+ 929.38308 294.9
[M-H]- 905.38658 285.7
[M+NH4]+ 924.42768 289.2
[M+K]+ 945.35702 280.0
[M+H-H2O]+ 889.39112 271.0
[M+HCOO]- 951.39206 290.0
[M+CH3COO]- 965.40771 292.1
[M+Na-2H]- 927.36853 293.0
[M]+ 906.39331 306.8
[M]- 906.39441 306.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.