PubChemLite - Celastrol (C29H38O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)O

InChI

InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1

InChIKey

KQJSQWZMSAGSHN-JJWQIEBTSA-N

Compound name

(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-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]+	451.28428	208.2
[M+Na]+	473.26622	216.0
[M-H]-	449.26972	210.8
[M+NH4]+	468.31082	229.3
[M+K]+	489.24016	210.0
[M+H-H2O]+	433.27426	198.7
[M+HCOO]-	495.27520	210.5
[M+CH3COO]-	509.29085	214.7
[M+Na-2H]-	471.25167	210.1
[M]+	450.27645	204.9
[M]-	450.27755	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.28428

208.2

[M+Na]+

473.26622

216.0

[M-H]-

449.26972

210.8

[M+NH4]+

468.31082

229.3

[M+K]+

489.24016

210.0

[M+H-H2O]+

433.27426

198.7

[M+HCOO]-

495.27520

210.5

[M+CH3COO]-

509.29085

214.7

[M+Na-2H]-

471.25167

210.1

[M]+

450.27645

204.9

[M]-

450.27755

204.9

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

Celastrol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe