PubChemLite - Coffeasterene (C31H50O)

Structural Information

Molecular Formula

SMILES

C/C=C\1/C2CCC3=C(C2(CCC1O)C)CCC4(C3CCC4C(C)CC/C(=C\C)/C(C)C)C

InChI

InChI=1S/C31H50O/c1-8-22(20(3)4)11-10-21(5)25-14-15-27-24-12-13-26-23(9-2)29(32)17-19-31(26,7)28(24)16-18-30(25,27)6/h8-9,20-21,25-27,29,32H,10-19H2,1-7H3/b22-8+,23-9-

InChIKey

RFLUDKCXYRKJII-ZNJYIYMRSA-N

Compound name

(4Z)-4-ethylidene-10,13-dimethyl-17-[(E)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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]+	439.39345	218.7
[M+Na]+	461.37539	219.3
[M-H]-	437.37889	219.7
[M+NH4]+	456.41999	236.2
[M+K]+	477.34933	211.4
[M+H-H2O]+	421.38343	212.4
[M+HCOO]-	483.38437	220.9
[M+CH3COO]-	497.40002	236.4
[M+Na-2H]-	459.36084	209.2
[M]+	438.38562	211.0
[M]-	438.38672	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.39345

218.7

[M+Na]+

461.37539

219.3

[M-H]-

437.37889

219.7

[M+NH4]+

456.41999

236.2

[M+K]+

477.34933

211.4

[M+H-H2O]+

421.38343

212.4

[M+HCOO]-

483.38437

220.9

[M+CH3COO]-

497.40002

236.4

[M+Na-2H]-

459.36084

209.2

[M]+

438.38562

211.0

[M]-

438.38672

211.0

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

Coffeasterene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe