PubChemLite - 7-epi-nemorosone (C33H42O4)

Structural Information

Molecular Formula

SMILES

CC(=CC[C@@H]1C[C@]2(C(=C(C(=O)[C@](C2=O)(C1(C)C)C(=O)C3=CC=CC=C3)CC=C(C)C)O)CC=C(C)C)C

InChI

InChI=1S/C33H42O4/c1-21(2)14-16-25-20-32(19-18-23(5)6)28(35)26(17-15-22(3)4)29(36)33(30(32)37,31(25,7)8)27(34)24-12-10-9-11-13-24/h9-15,18,25,35H,16-17,19-20H2,1-8H3/t25-,32+,33-/m1/s1

InChIKey

SYKFHCWMZKYPEA-CBHGIOBQSA-N

Compound name

(1S,5S,7R)-1-benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

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]+	503.31560	218.8
[M+Na]+	525.29754	223.2
[M-H]-	501.30104	221.6
[M+NH4]+	520.34214	232.6
[M+K]+	541.27148	217.5
[M+H-H2O]+	485.30558	213.1
[M+HCOO]-	547.30652	226.5
[M+CH3COO]-	561.32217	247.4
[M+Na-2H]-	523.28299	213.3
[M]+	502.30777	220.1
[M]-	502.30887	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.31560

218.8

[M+Na]+

525.29754

223.2

[M-H]-

501.30104

221.6

[M+NH4]+

520.34214

232.6

[M+K]+

541.27148

217.5

[M+H-H2O]+

485.30558

213.1

[M+HCOO]-

547.30652

226.5

[M+CH3COO]-

561.32217

247.4

[M+Na-2H]-

523.28299

213.3

[M]+

502.30777

220.1

[M]-

502.30887

220.1

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

7-epi-nemorosone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe