CID 122706028

C37-phenolcarboxyphthiodiolenone

Structural Information

Molecular Formula
C37H62O6
SMILES
CC(C(=O)/C(=C/CCC[C@H](C[C@@H](CCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)O)O)/C)C(=O)O
InChI
InChI=1S/C37H62O6/c1-30(36(41)31(2)37(42)43)21-19-20-24-35(40)29-34(39)23-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-32-25-27-33(38)28-26-32/h21,25-28,31,34-35,38-40H,3-20,22-24,29H2,1-2H3,(H,42,43)/b30-21+/t31?,34-,35-/m1/s1
InChIKey
NOPRQTLTRNMTGN-KSDHXHIXSA-N
Compound name
(E,9R,11R)-9,11-dihydroxy-29-(4-hydroxyphenyl)-2,4-dimethyl-3-oxononacos-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

602.45465 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.46193 236.5
[M+Na]+ 625.44387 241.8
[M-H]- 601.44737 228.3
[M+NH4]+ 620.48847 238.0
[M+K]+ 641.41781 241.6
[M+H-H2O]+ 585.45191 236.7
[M+HCOO]- 647.45285 232.5
[M+CH3COO]- 661.46850 258.8
[M+Na-2H]- 623.42932 222.1
[M]+ 602.45410 232.9
[M]- 602.45520 232.9
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

No patent data available for this compound.