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

literature stripe

Patent stripe

patents stripe