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
3
Annotation Hits

1
References

10
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

patents stripe