CID 135481095

Antibiotic t 9

Structural Information

Molecular Formula
C51H64N4O12
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/N5CCN(CC5)C/C=C/C6=CC=CC=C6)/C
InChI
InChI=1S/C51H64N4O12/c1-28-15-13-16-29(2)50(63)53-41-36(27-52-55-24-22-54(23-25-55)21-14-19-35-17-11-10-12-18-35)45(60)38-39(46(41)61)44(59)33(6)48-40(38)49(62)51(8,67-48)65-26-20-37(64-9)30(3)47(66-34(7)56)32(5)43(58)31(4)42(28)57/h10-20,26-28,30-32,37,42-43,47,57-61H,21-25H2,1-9H3,(H,53,63)/b15-13+,19-14+,26-20+,29-16-,52-27+/t28-,30+,31+,32+,37-,42-,43+,47+,51-/m0/s1
InChIKey
WNWCBVGUMMCTRZ-HEUCAEBRSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]iminomethyl]-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

2
References

0
Patents

924.4521 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.45938 290.6
[M+Na]+ 947.44132 297.0
[M-H]- 923.44482 285.2
[M+NH4]+ 942.48592 291.0
[M+K]+ 963.41526 281.4
[M+H-H2O]+ 907.44936 274.2
[M+HCOO]- 969.45030 291.7
[M+CH3COO]- 983.46595 293.8
[M+Na-2H]- 945.42677 292.3
[M]+ 924.45155 304.8
[M]- 924.45265 304.8
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.