Camelliagenin b (C30H48O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(C[C@@H]5O)(C)C)CO)O)C)C)(C)C=O)O

InChI

InChI=1S/C30H48O5/c1-25(2)13-19-18-7-8-21-26(3)11-10-22(33)27(4,16-31)20(26)9-12-28(21,5)29(18,6)15-24(35)30(19,17-32)23(34)14-25/h7,16,19-24,32-35H,8-15,17H2,1-6H3/t19-,20+,21+,22-,23-,24+,26-,27-,28+,29+,30+/m0/s1

InChIKey

RJEBVLDZINEMCO-CUCCWGAISA-N

Compound name

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

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]+	489.357476	218.7
[M+Na]+	511.339418	224.8
[M-H]-	487.342924	217.6
[M+NH4]+	506.384023	239.0
[M+K]+	527.313358	218.8
[M+H-H2O]+	471.347460	210.8
[M+HCOO]-	533.348401	214.3
[M+CH3COO]-	547.364051	237.9
[M+Na-2H]-	509.324866	219.4
[M]+	488.34965142	212.7
[M]-	488.35074858	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.357476

218.7

[M+Na]+

511.339418

224.8

[M-H]-

487.342924

217.6

[M+NH4]+

506.384023

239.0

[M+K]+

527.313358

218.8

[M+H-H2O]+

471.347460

210.8

[M+HCOO]-

533.348401

214.3

[M+CH3COO]-

547.364051

237.9

[M+Na-2H]-

509.324866

219.4

[M]+

488.34965142

212.7

[M]-

488.35074858

212.7

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

Camelliagenin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe