CID 73056

Withaferin a diacetate

Structural Information

Molecular Formula
C32H42O8
SMILES
CC1=C(C(=O)O[C@@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6OC(=O)C)C)O5)C)COC(=O)C
InChI
InChI=1S/C32H42O8/c1-16-13-25(39-29(36)21(16)15-37-18(3)33)17(2)22-7-8-23-20-14-28-32(40-28)27(38-19(4)34)10-9-26(35)31(32,6)24(20)11-12-30(22,23)5/h9-10,17,20,22-25,27-28H,7-8,11-15H2,1-6H3/t17-,20-,22+,23-,24-,25-,27-,28+,30+,31-,32+/m0/s1
InChIKey
KKWMXUXYPBDQQX-GCFZBUCOSA-N
Compound name
[(2S)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S)-6-acetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

554.28796 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.29524 225.2
[M+Na]+ 577.27718 229.8
[M-H]- 553.28068 233.9
[M+NH4]+ 572.32178 233.0
[M+K]+ 593.25112 230.4
[M+H-H2O]+ 537.28522 220.1
[M+HCOO]- 599.28616 224.5
[M+CH3COO]- 613.30181 257.0
[M+Na-2H]- 575.26263 221.1
[M]+ 554.28741 230.9
[M]- 554.28851 230.9
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

patents stripe