CID 42608252

13,14-dihydroxy-11-mulinen-20-oic acid

Structural Information

Molecular Formula
C21H34O4
SMILES
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@]3([C@H]2C=C[C@]([C@](C3)(C)O)(C)O)C)C(=O)O
InChI
InChI=1S/C21H34O4/c1-13(2)14-6-7-16-15-8-9-19(4,24)20(5,25)12-18(15,3)10-11-21(14,16)17(22)23/h8-9,13-16,24-25H,6-7,10-12H2,1-5H3,(H,22,23)/t14-,15+,16+,18+,19+,20-,21+/m1/s1
InChIKey
AKBSNWDXVWOXPJ-XKLYTAQNSA-N
Compound name
(3R,3aS,5aS,7R,8S,10aS,10bS)-7,8-dihydroxy-5a,7,8-trimethyl-3-propan-2-yl-1,2,3,4,5,6,10a,10b-octahydrocyclohepta[g]indene-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.2457 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.25298 182.5
[M+Na]+ 373.23492 187.3
[M-H]- 349.23842 184.4
[M+NH4]+ 368.27952 203.9
[M+K]+ 389.20886 184.7
[M+H-H2O]+ 333.24296 179.9
[M+HCOO]- 395.24390 190.0
[M+CH3COO]- 409.25955 210.0
[M+Na-2H]- 371.22037 182.3
[M]+ 350.24515 176.5
[M]- 350.24625 176.5
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.