PubChemLite - Comnostin d (C29H44O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2(C3CC[C@@]([C@@]3(CCC2[C@]1(C)CC4=C(C=CC(=C4)C(=O)O)O)C)(C)C(OC)OC)C

InChI

InChI=1S/C29H44O5/c1-18-10-13-26(2)22(27(18,3)17-20-16-19(24(31)32)8-9-21(20)30)11-14-28(4)23(26)12-15-29(28,5)25(33-6)34-7/h8-9,16,18,22-23,25,30H,10-15,17H2,1-7H3,(H,31,32)/t18-,22?,23?,26+,27-,28-,29+/m1/s1

InChIKey

NGZCNRIYOUJSLA-SKPIEEQRSA-N

Compound name

3-[[(3R,3aR,6R,7R,9aS)-3-(dimethoxymethyl)-3,3a,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]methyl]-4-hydroxybenzoic 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]+	473.32616	214.9
[M+Na]+	495.30810	219.5
[M-H]-	471.31160	218.9
[M+NH4]+	490.35270	233.3
[M+K]+	511.28204	215.6
[M+H-H2O]+	455.31614	209.5
[M+HCOO]-	517.31708	221.1
[M+CH3COO]-	531.33273	236.4
[M+Na-2H]-	493.29355	211.7
[M]+	472.31833	214.7
[M]-	472.31943	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.32616

214.9

[M+Na]+

495.30810

219.5

[M-H]-

471.31160

218.9

[M+NH4]+

490.35270

233.3

[M+K]+

511.28204

215.6

[M+H-H2O]+

455.31614

209.5

[M+HCOO]-

517.31708

221.1

[M+CH3COO]-

531.33273

236.4

[M+Na-2H]-

493.29355

211.7

[M]+

472.31833

214.7

[M]-

472.31943

214.7

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

Comnostin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe