CID 162660158

Chembl4762870

Structural Information

Molecular Formula
C28H32O9
SMILES
CC(=O)O[C@@H]1[C@H]2C[C@@]34CC[C@@H]5[C@@H]([C@]3([C@@H]1O[C@@](O2)(O4)C)C=O)CC[C@]6([C@@H]5[C@H]7[C@@H]([C@@H]6C8=COC(=O)C=C8)O7)C
InChI
InChI=1S/C28H32O9/c1-13(30)33-21-17-10-27-9-6-15-16(28(27,12-29)24(21)36-26(3,35-17)37-27)7-8-25(2)19(22-23(34-22)20(15)25)14-4-5-18(31)32-11-14/h4-5,11-12,15-17,19-24H,6-10H2,1-3H3/t15-,16+,17-,19+,20+,21-,22-,23+,24-,25-,26-,27+,28+/m1/s1
InChIKey
ZRMHKSASQFGDNA-OBCWXTKZSA-N
Compound name
[(1S,4R,5R,6S,8R,9S,10S,13S,14R,15S,17R,19R,22R)-14-formyl-10,17-dimethyl-9-(6-oxopyran-3-yl)-7,16,18,21-tetraoxaheptacyclo[15.3.1.115,19.01,14.04,13.05,10.06,8]docosan-22-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

512.20465 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.21193 187.3
[M+Na]+ 535.19387 191.8
[M-H]- 511.19737 191.5
[M+NH4]+ 530.23847 197.6
[M+K]+ 551.16781 195.3
[M+H-H2O]+ 495.20191 174.7
[M+HCOO]- 557.20285 176.0
[M+CH3COO]- 571.21850 192.2
[M+Na-2H]- 533.17932 193.7
[M]+ 512.20410 197.0
[M]- 512.20520 197.0
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.