CID 135950975

Ansamycins

Structural Information

Molecular Formula
C46H62N4O11
SMILES
C[C@H]1/C=C/C=C(/C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)O[C@@](C6=O)(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)O)\C
InChI
InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,48,52-55H,16-19,21H2,1-11H3/b13-12+,20-15+,24-14+,47-36?/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1
InChIKey
ZWBTYMGEBZUQTK-ASBZJICESA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

2557
References

32360
Patents

846.4415 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.44878 274.0
[M+Na]+ 869.43072 281.8
[M-H]- 845.43422 269.7
[M+NH4]+ 864.47532 275.0
[M+K]+ 885.40466 265.1
[M+H-H2O]+ 829.43876 254.3
[M+HCOO]- 891.43970 276.0
[M+CH3COO]- 905.45535 278.9
[M+Na-2H]- 867.41617 278.2
[M]+ 846.44095 289.6
[M]- 846.44205 289.6
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.