CID 122706458

C37-phenolphthiocerol a

Structural Information

Molecular Formula
C37H68O4
SMILES
CC[C@H]([C@@H](C)CCCC[C@H](C[C@@H](CCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)O)O)OC
InChI
InChI=1S/C37H68O4/c1-4-37(41-3)32(2)23-21-22-26-36(40)31-35(39)25-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-24-33-27-29-34(38)30-28-33/h27-30,32,35-40H,4-26,31H2,1-3H3/t32-,35+,36+,37+/m0/s1
InChIKey
GDIGGEUWHKJEEK-OBSFXCBMSA-N
Compound name
(3R,4S,9R,11R)-29-(4-hydroxyphenyl)-3-methoxy-4-methylnonacosane-9,11-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

0
Patents

576.5118 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.51908 262.6
[M+Na]+ 599.50102 256.0
[M-H]- 575.50452 227.9
[M+NH4]+ 594.54562 240.4
[M+K]+ 615.47496 249.5
[M+H-H2O]+ 559.50906 252.3
[M+HCOO]- 621.51000 242.2
[M+CH3COO]- 635.52565 258.0
[M+Na-2H]- 597.48647 249.1
[M]+ 576.51125 239.7
[M]- 576.51235 239.7
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.