CID 6476344

Rifamycin b, 2-(2-hydroxyethyl)hydrazide

Structural Information

Molecular Formula
C41H55N3O14
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)NNCCO)/C
InChI
InChI=1S/C41H55N3O14/c1-19-11-10-12-20(2)40(53)43-26-17-28(55-18-29(47)44-42-14-15-45)30-31(36(26)51)35(50)24(6)38-32(30)39(52)41(8,58-38)56-16-13-27(54-9)21(3)37(57-25(7)46)23(5)34(49)22(4)33(19)48/h10-13,16-17,19,21-23,27,33-34,37,42,45,48-51H,14-15,18H2,1-9H3,(H,43,53)(H,44,47)/b11-10+,16-13+,20-12-/t19-,21+,22+,23+,27-,33-,34+,37+,41-/m0/s1
InChIKey
MUSXLHIYZXVFNB-PVUCLNHWSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-27-[2-[2-(2-hydroxyethyl)hydrazinyl]-2-oxoethoxy]-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

813.3684 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.37568 270.5
[M+Na]+ 836.35762 275.5
[M-H]- 812.36112 266.5
[M+NH4]+ 831.40222 271.1
[M+K]+ 852.33156 263.8
[M+H-H2O]+ 796.36566 256.1
[M+HCOO]- 858.36660 272.3
[M+CH3COO]- 872.38225 274.9
[M+Na-2H]- 834.34307 277.2
[M]+ 813.36785 283.0
[M]- 813.36895 283.0
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.