CID 56662029

Taccalonolide b

Structural Information

Molecular Formula
C34H44O13
SMILES
C[C@@H]1C=C2[C@@]([C@H]3[C@H]1[C@@]4([C@@H]([C@H]3O)[C@H]5[C@H]([C@@H]([C@@H]4OC(=O)C)OC(=O)C)[C@@]6([C@H](C[C@H]7[C@@H]([C@@H]6OC(=O)C)O7)C(=O)[C@@H]5O)C)C)([C@](C(=O)O2)(C)O)C
InChI
InChI=1S/C34H44O13/c1-11-9-17-33(7,34(8,42)30(41)47-17)22-19(11)32(6)20(25(22)40)18-21(27(43-12(2)35)29(32)45-14(4)37)31(5)15(23(38)24(18)39)10-16-26(46-16)28(31)44-13(3)36/h9,11,15-16,18-22,24-29,39-40,42H,10H2,1-8H3/t11-,15-,16+,18+,19+,20-,21-,22+,24-,25-,26+,27+,28+,29+,31+,32-,33+,34-/m1/s1
InChIKey
FFQOXBQSZPYHSA-MPOUNFKCSA-N
Compound name
[(1S,2S,3R,5S,7S,9S,10R,11R,12S,13S,14R,15R,16S,17S,22S,23S,24R,25R)-10,14-diacetyloxy-3,22,25-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

122
Patents

660.2782 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.28548 242.5
[M+Na]+ 683.26742 247.2
[M-H]- 659.27092 242.3
[M+NH4]+ 678.31202 244.6
[M+K]+ 699.24136 242.9
[M+H-H2O]+ 643.27546 233.0
[M+HCOO]- 705.27640 246.4
[M+CH3COO]- 719.29205 250.1
[M+Na-2H]- 681.25287 258.5
[M]+ 660.27765 248.5
[M]- 660.27875 248.5
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