CID 6476343

Rifamycin b, hydrazide

Structural Information

Molecular Formula
C39H51N3O13
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)NN)/C
InChI
InChI=1S/C39H51N3O13/c1-17-11-10-12-18(2)38(50)41-24-15-26(52-16-27(44)42-40)28-29(34(24)48)33(47)22(6)36-30(28)37(49)39(8,55-36)53-14-13-25(51-9)19(3)35(54-23(7)43)21(5)32(46)20(4)31(17)45/h10-15,17,19-21,25,31-32,35,45-48H,16,40H2,1-9H3,(H,41,50)(H,42,44)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1
InChIKey
YJIQQNUPSZQMKM-KTQDUKAHSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-(2-hydrazinyl-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

769.34216 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.34944 266.0
[M+Na]+ 792.33138 271.2
[M-H]- 768.33488 262.2
[M+NH4]+ 787.37598 266.8
[M+K]+ 808.30532 259.6
[M+H-H2O]+ 752.33942 251.7
[M+HCOO]- 814.34036 268.1
[M+CH3COO]- 828.35601 270.8
[M+Na-2H]- 790.31683 272.6
[M]+ 769.34161 279.4
[M]- 769.34271 279.4
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.