CID 76900148

Physalin m

Structural Information

Molecular Formula
C28H32O9
SMILES
C[C@@H]1C(=O)O[C@@H]2C[C@]1([C@@H]3C(=O)[C@]4([C@@H]5CC=C6C=CCC(=O)[C@@]6([C@H]5CC[C@]7([C@]3([C@]2(OC7=O)C)O4)O)C)O)C
InChI
InChI=1S/C28H32O9/c1-13-21(31)35-18-12-23(13,2)19-20(30)27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)22(32)36-25(18,4)28(19,26)37-27/h5-6,8,13,15-16,18-19,33-34H,7,9-12H2,1-4H3/t13-,15+,16-,18-,19+,23-,24+,25+,26+,27-,28+/m1/s1
InChIKey
DRSSQOIGUIMEGX-ILWTWGIQSA-N
Compound name
(1S,2S,3R,5R,6R,14R,15S,18R,21S,22R,25S)-5,18-dihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,10-diene-13,19,24,27-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

512.20465 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.21193 261.6
[M+Na]+ 535.19387 262.3
[M+NH4]+ 530.23847 264.3
[M+K]+ 551.16781 254.7
[M-H]- 511.19737 261.1
[M+Na-2H]- 533.17932 254.6
[M]+ 512.20410 261.7
[M]- 512.20520 261.7
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