PubChemLite - Chembl484427 (C25H38O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@@]2([C@@H]/3[C@H]1C[C@]4(CC[C@@]5(CC[C@@H]([C@H]5[C@@H]4C/C=C3/CO2)C(=C)C)C)C)O

InChI

InChI=1S/C25H38O2/c1-15(2)18-8-9-23(4)10-11-24(5)13-19-16(3)12-25(26)21(19)17(14-27-25)6-7-20(24)22(18)23/h6,16,18-22,26H,1,7-14H2,2-5H3/b17-6-/t16-,18+,19-,20-,21-,22-,23-,24+,25+/m0/s1

InChIKey

KKLLBIFNYVWKON-HYWMTKJFSA-N

Compound name

(1S,3R,6S,9S,10S,11S,13E,17R,19S,20R)-3,6,19-trimethyl-9-prop-1-en-2-yl-16-oxapentacyclo[12.5.1.03,11.06,10.017,20]icos-13-en-17-ol

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]+	371.29445	221.5
[M+Na]+	393.27639	225.1
[M-H]-	369.27989	223.1
[M+NH4]+	388.32099	232.1
[M+K]+	409.25033	222.2
[M+H-H2O]+	353.28443	217.3
[M+HCOO]-	415.28537	222.8
[M+CH3COO]-	429.30102	221.8
[M+Na-2H]-	391.26184	212.3
[M]+	370.28662	218.4
[M]-	370.28772	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.29445

221.5

[M+Na]+

393.27639

225.1

[M-H]-

369.27989

223.1

[M+NH4]+

388.32099

232.1

[M+K]+

409.25033

222.2

[M+H-H2O]+

353.28443

217.3

[M+HCOO]-

415.28537

222.8

[M+CH3COO]-

429.30102

221.8

[M+Na-2H]-

391.26184

212.3

[M]+

370.28662

218.4

[M]-

370.28772

218.4

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

Chembl484427

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe