Schembl27133066 (C30H48O6)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@]3(CCC(C[C@H]3C1=CC[C@H]4[C@]2(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)(C)C)C(=O)O

InChI

InChI=1S/C30H48O6/c1-25(2)9-11-30(24(35)36)12-10-28(5)17(18(30)13-25)7-8-21-26(3)14-20(33)23(34)27(4,16-31)22(26)19(32)15-29(21,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20+,21+,22+,23-,26+,27-,28+,29+,30-/m0/s1

InChIKey

IDQVFXZQPGAVAM-GGVBUJAJSA-N

Compound name

(4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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]+	505.352376	222.4
[M+Na]+	527.334318	227.6
[M-H]-	503.337824	219.8
[M+NH4]+	522.378923	241.2
[M+K]+	543.308258	222.7
[M+H-H2O]+	487.342360	215.9
[M+HCOO]-	549.343301	215.6
[M+CH3COO]-	563.358951	239.4
[M+Na-2H]-	525.319766	222.5
[M]+	504.34455142	216.1
[M]-	504.34564858	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.352376

222.4

[M+Na]+

527.334318

227.6

[M-H]-

503.337824

219.8

[M+NH4]+

522.378923

241.2

[M+K]+

543.308258

222.7

[M+H-H2O]+

487.342360

215.9

[M+HCOO]-

549.343301

215.6

[M+CH3COO]-

563.358951

239.4

[M+Na-2H]-

525.319766

222.5

[M]+

504.34455142

216.1

[M]-

504.34564858

216.1

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

Schembl27133066

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe