CID 6450890

Rifamycin b, 2-phenylhydrazide

Structural Information

Molecular Formula
C45H55N3O13
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)NNC5=CC=CC=C5)/C
InChI
InChI=1S/C45H55N3O13/c1-22-14-13-15-23(2)44(56)46-30-20-32(58-21-33(50)48-47-29-16-11-10-12-17-29)34-35(40(30)54)39(53)27(6)42-36(34)43(55)45(8,61-42)59-19-18-31(57-9)24(3)41(60-28(7)49)26(5)38(52)25(4)37(22)51/h10-20,22,24-26,31,37-38,41,47,51-54H,21H2,1-9H3,(H,46,56)(H,48,50)/b14-13+,19-18+,23-15-/t22-,24+,25+,26+,31-,37-,38+,41+,45-/m0/s1
InChIKey
FDVQGKGTWPTIJY-KLGFAQKBSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-27-[2-oxo-2-(2-phenylhydrazinyl)ethoxy]-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

845.3735 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.38078 277.3
[M+Na]+ 868.36272 283.6
[M-H]- 844.36622 274.5
[M+NH4]+ 863.40732 278.7
[M+K]+ 884.33666 270.8
[M+H-H2O]+ 828.37076 261.8
[M+HCOO]- 890.37170 279.7
[M+CH3COO]- 904.38735 282.1
[M+Na-2H]- 866.34817 284.2
[M]+ 845.37295 294.2
[M]- 845.37405 294.2
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.