CID 135469253

Dmb-rifampicin

Structural Information

Molecular Formula
C51H66N4O12
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/N5C(CN(CC5C)CC6=CC=CC=C6)C)/C
InChI
InChI=1S/C51H66N4O12/c1-26-16-15-17-27(2)50(63)53-41-36(22-52-55-28(3)23-54(24-29(55)4)25-35-18-13-12-14-19-35)45(60)38-39(46(41)61)44(59)33(8)48-40(38)49(62)51(10,67-48)65-21-20-37(64-11)30(5)47(66-34(9)56)32(7)43(58)31(6)42(26)57/h12-22,26,28-32,37,42-43,47,57-61H,23-25H2,1-11H3,(H,53,63)/b16-15+,21-20+,27-17-,52-22+/t26-,28?,29?,30+,31+,32+,37-,42-,43+,47+,51-/m0/s1
InChIKey
VBPKXILIWJWJAB-DEWHWMQSSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-benzyl-2,6-dimethylpiperazin-1-yl)iminomethyl]-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
1
Annotation Hits

3
References

0
Patents

926.4677 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.47498 293.4
[M+Na]+ 949.45692 300.4
[M-H]- 925.46042 288.3
[M+NH4]+ 944.50152 294.0
[M+K]+ 965.43086 284.0
[M+H-H2O]+ 909.46496 277.7
[M+HCOO]- 971.46590 294.7
[M+CH3COO]- 985.48155 296.8
[M+Na-2H]- 947.44237 295.8
[M]+ 926.46715 308.3
[M]- 926.46825 308.3
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

No patent data available for this compound.