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]+ 351.252976 182.5
[M+Na]+ 373.234918 187.3
[M-H]- 349.238424 184.4
[M+NH4]+ 368.279523 203.9
[M+K]+ 389.208858 184.7
[M+H-H2O]+ 333.242960 179.9
[M+HCOO]- 395.243901 190.0
[M+CH3COO]- 409.259551 210.0
[M+Na-2H]- 371.220366 182.3
[M]+ 350.24515142 176.5
[M]- 350.24624858 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.