PubChemLite - Noscomin (C27H38O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC=C2[C@H]([C@]1(C)CC3=C(C=CC(=C3)C(=O)O)O)CC[C@H]4[C@]2(CC[C@H](C4(C)C)O)C

InChI

InChI=1S/C27H38O4/c1-16-6-8-19-20(9-11-22-25(2,3)23(29)12-13-26(19,22)4)27(16,5)15-18-14-17(24(30)31)7-10-21(18)28/h7-8,10,14,16,20,22-23,28-29H,6,9,11-13,15H2,1-5H3,(H,30,31)/t16-,20-,22-,23-,26+,27-/m1/s1

InChIKey

HWGPBUBDNCZOBN-FVBFRTCBSA-N

Compound name

3-[[(1R,2R,4bR,7R,8aS,10aS)-7-hydroxy-1,2,4b,8,8-pentamethyl-3,5,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-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]+	427.28428	205.5
[M+Na]+	449.26622	211.0
[M-H]-	425.26972	208.7
[M+NH4]+	444.31082	221.7
[M+K]+	465.24016	205.6
[M+H-H2O]+	409.27426	198.4
[M+HCOO]-	471.27520	210.9
[M+CH3COO]-	485.29085	227.6
[M+Na-2H]-	447.25167	203.7
[M]+	426.27645	201.1
[M]-	426.27755	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.28428

205.5

[M+Na]+

449.26622

211.0

[M-H]-

425.26972

208.7

[M+NH4]+

444.31082

221.7

[M+K]+

465.24016

205.6

[M+H-H2O]+

409.27426

198.4

[M+HCOO]-

471.27520

210.9

[M+CH3COO]-

485.29085

227.6

[M+Na-2H]-

447.25167

203.7

[M]+

426.27645

201.1

[M]-

426.27755

201.1

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

Noscomin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe