CID 5471852

Poricoic acid b

Structural Information

Molecular Formula
C30H44O5
SMILES
CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C
InChI
InChI=1S/C30H44O5/c1-18(2)9-8-10-20(27(34)35)26-24(31)17-30(7)23-12-11-21(19(3)4)28(5,15-14-25(32)33)22(23)13-16-29(26,30)6/h9,12-13,20-21,24,26,31H,3,8,10-11,14-17H2,1-2,4-7H3,(H,32,33)(H,34,35)/t20-,21+,24-,26+,28+,29-,30+/m1/s1
InChIKey
NXAZWYWJZDFISF-KXGBKNTBSA-N
Compound name
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

51
Patents

484.31888 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.32616 218.9
[M+Na]+ 507.30810 221.4
[M-H]- 483.31160 217.8
[M+NH4]+ 502.35270 234.1
[M+K]+ 523.28204 216.4
[M+H-H2O]+ 467.31614 216.5
[M+HCOO]- 529.31708 222.4
[M+CH3COO]- 543.33273 239.3
[M+Na-2H]- 505.29355 211.2
[M]+ 484.31833 217.8
[M]- 484.31943 217.8
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.