CID 73147

Tingenin b

Structural Information

Molecular Formula
C28H36O4
SMILES
C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4(C3=CC=C5C4=CC(=O)C(=C5C)O)C)C)C)([C@@H](C1=O)O)C
InChI
InChI=1S/C28H36O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h7-8,14-15,21,24,31-32H,9-13H2,1-6H3/t15-,21-,24-,25+,26-,27-,28+/m1/s1
InChIKey
QIRUFAFQGKOTKA-ZRWKYKNNSA-N
Compound name
(6aS,6bS,8aR,9S,11R,12aS,14aR)-3,9-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

49
Patents

436.26135 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.26863 204.3
[M+Na]+ 459.25057 213.2
[M-H]- 435.25407 207.5
[M+NH4]+ 454.29517 224.7
[M+K]+ 475.22451 206.8
[M+H-H2O]+ 419.25861 195.2
[M+HCOO]- 481.25955 207.8
[M+CH3COO]- 495.27520 211.6
[M+Na-2H]- 457.23602 205.6
[M]+ 436.26080 201.4
[M]- 436.26190 201.4
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.