PubChemLite - Schembl3132545 (C32H41NO3)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/C=C(\C)/[C@H]1[C@H]([C@@H]2CC[C@H](C[C@]2(C=C1C)C)C)C(=O)C3=CC(NC3=O)(CC4=CC=CC=C4)O

InChI

InChI=1S/C32H41NO3/c1-7-20(2)15-22(4)27-23(5)17-31(6)16-21(3)13-14-26(31)28(27)29(34)25-19-32(36,33-30(25)35)18-24-11-9-8-10-12-24/h7-12,15,17,19,21,26-28,36H,13-14,16,18H2,1-6H3,(H,33,35)/b20-7+,22-15+/t21-,26+,27-,28+,31+,32?/m1/s1

InChIKey

LERBUEGMFSDFOI-HCROWJKFSA-N

Compound name

3-[(1S,2R,4aR,6R,8aS)-3,4a,6-trimethyl-2-[(2E,4E)-4-methylhexa-2,4-dien-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-benzyl-5-hydroxy-1H-pyrrol-2-one

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]+	488.31593	223.3
[M+Na]+	510.29787	226.1
[M-H]-	486.30137	228.2
[M+NH4]+	505.34247	234.4
[M+K]+	526.27181	218.6
[M+H-H2O]+	470.30591	215.3
[M+HCOO]-	532.30685	229.9
[M+CH3COO]-	546.32250	239.6
[M+Na-2H]-	508.28332	214.2
[M]+	487.30810	217.8
[M]-	487.30920	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.31593

223.3

[M+Na]+

510.29787

226.1

[M-H]-

486.30137

228.2

[M+NH4]+

505.34247

234.4

[M+K]+

526.27181

218.6

[M+H-H2O]+

470.30591

215.3

[M+HCOO]-

532.30685

229.9

[M+CH3COO]-

546.32250

239.6

[M+Na-2H]-

508.28332

214.2

[M]+

487.30810

217.8

[M]-

487.30920

217.8

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

Schembl3132545

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe