CID 137321849

Antibiotic f2 triacetate

Structural Information

Molecular Formula
C38H46O11
SMILES
C[C@H]1C[C@@H]([C@@H]([C@@H]2[C@@H]1[C@]3([C@@H](C=C2)/C(=C\C[C@@H](/C(=C/[C@@H]4[C@H](C=C(CC45C(=C(C3=O)C(=O)O5)O)C=O)OC(=O)C)/C)OC(=O)C)/C)C)OC(=O)C)C
InChI
InChI=1S/C38H46O11/c1-18-9-12-29(46-22(5)40)19(2)14-28-30(47-23(6)41)15-25(17-39)16-38(28)35(44)31(36(45)49-38)34(43)37(8)27(18)11-10-26-32(37)20(3)13-21(4)33(26)48-24(7)42/h9-11,14-15,17,20-21,26-30,32-33,44H,12-13,16H2,1-8H3/b18-9-,19-14+/t20-,21-,26-,27-,28+,29-,30-,32+,33-,37+,38?/m0/s1
InChIKey
WYWVGUFTZAIGAC-RONJDDDZSA-N
Compound name
[(5S,6R,7E,9S,11Z,13S,16S,17S,18S,20S,21R,22S)-5,17-diacetyloxy-3-formyl-27-hydroxy-8,12,18,20,22-pentamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-3,7,11,14,24(27)-pentaen-9-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.304 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.31128 251.7
[M+Na]+ 701.29322 255.1
[M-H]- 677.29672 253.8
[M+NH4]+ 696.33782 256.1
[M+K]+ 717.26716 256.5
[M+H-H2O]+ 661.30126 250.1
[M+HCOO]- 723.30220 251.1
[M+CH3COO]- 737.31785 277.0
[M+Na-2H]- 699.27867 244.1
[M]+ 678.30345 256.2
[M]- 678.30455 256.2
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.