CID 6438463

Rifamycin b butyldimethylhydrazide

Structural Information

Molecular Formula
C45H63N3O13
SMILES
CCCCN(C(=O)COC1=C2C3=C(C(=C1)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O)N(C)C
InChI
InChI=1S/C45H63N3O13/c1-13-14-19-48(47(10)11)33(50)22-58-32-21-30-40(54)35-34(32)36-42(28(7)39(35)53)61-45(9,43(36)55)59-20-18-31(57-12)25(4)41(60-29(8)49)27(6)38(52)26(5)37(51)23(2)16-15-17-24(3)44(56)46-30/h15-18,20-21,23,25-27,31,37-38,41,51-54H,13-14,19,22H2,1-12H3,(H,46,56)/b16-15+,20-18+,24-17-/t23-,25+,26+,27+,31-,37-,38+,41+,45-/m0/s1
InChIKey
IQJDNOVBWJTUJH-FXKMAROGSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-[2-[butyl(dimethylamino)amino]-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

853.4361 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.44338 280.5
[M+Na]+ 876.42532 285.7
[M-H]- 852.42882 278.4
[M+NH4]+ 871.46992 281.7
[M+K]+ 892.39926 271.9
[M+H-H2O]+ 836.43336 265.6
[M+HCOO]- 898.43430 282.6
[M+CH3COO]- 912.44995 285.0
[M+Na-2H]- 874.41077 288.7
[M]+ 853.43555 297.5
[M]- 853.43665 297.5
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.