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

4
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

patents stripe