PubChemLite - Talaroconvolutin a (C32H41NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H41NO3/c1-7-19(2)14-21(4)28-22(5)18-32(6)17-20(3)8-13-27(32)29(28)30(35)26-16-24(33-31(26)36)15-23-9-11-25(34)12-10-23/h9-12,14-16,18-20,27-29,34H,7-8,13,17H2,1-6H3,(H,33,36)/b21-14+,24-15-/t19?,20-,27+,28-,29+,32+/m0/s1

InChIKey

QCTUYJGFLVZOTL-NKPJVERHSA-N

Compound name

(5Z)-3-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(E)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-[(4-hydroxyphenyl)methylidene]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	224.4
[M+Na]+	510.29787	226.9
[M-H]-	486.30137	229.4
[M+NH4]+	505.34247	233.7
[M+K]+	526.27181	219.1
[M+H-H2O]+	470.30591	216.2
[M+HCOO]-	532.30685	230.9
[M+CH3COO]-	546.32250	241.5
[M+Na-2H]-	508.28332	213.3
[M]+	487.30810	218.8
[M]-	487.30920	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.31593

224.4

[M+Na]+

510.29787

226.9

[M-H]-

486.30137

229.4

[M+NH4]+

505.34247

233.7

[M+K]+

526.27181

219.1

[M+H-H2O]+

470.30591

216.2

[M+HCOO]-

532.30685

230.9

[M+CH3COO]-

546.32250

241.5

[M+Na-2H]-

508.28332

213.3

[M]+

487.30810

218.8

[M]-

487.30920

218.8

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

Talaroconvolutin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe