PubChemLite - Tingenin b (C28H36O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Tingenin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe