CID 5471851

Poricoic acid a

Structural Information

Molecular Formula
C31H46O5
SMILES
CC(C)C(=C)CC[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
InChI
InChI=1S/C31H46O5/c1-18(2)20(5)9-10-21(28(35)36)27-25(32)17-31(8)24-12-11-22(19(3)4)29(6,15-14-26(33)34)23(24)13-16-30(27,31)7/h12-13,18,21-22,25,27,32H,3,5,9-11,14-17H2,1-2,4,6-8H3,(H,33,34)(H,35,36)/t21-,22+,25-,27+,29+,30-,31+/m1/s1
InChIKey
KVAQLXUMUVEKGR-SMFZDKLCSA-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-methyl-5-methylideneheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

70
Patents

498.33453 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.34181 221.6
[M+Na]+ 521.32375 223.3
[M-H]- 497.32725 220.2
[M+NH4]+ 516.36835 236.1
[M+K]+ 537.29769 218.9
[M+H-H2O]+ 481.33179 219.6
[M+HCOO]- 543.33273 223.8
[M+CH3COO]- 557.34838 243.7
[M+Na-2H]- 519.30920 212.5
[M]+ 498.33398 220.3
[M]- 498.33508 220.3
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