PubChemLite - Myceliothermophin e (C26H37NO2)

Structural Information

Molecular Formula

SMILES

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/C(C)C)/NC3=O

InChI

InChI=1S/C26H37NO2/c1-8-17(5)22-18(6)14-26(7)13-16(4)9-10-21(26)23(22)24(28)20-12-19(11-15(2)3)27-25(20)29/h8,11-12,14-16,21-23H,9-10,13H2,1-7H3,(H,27,29)/b17-8+,19-11-/t16-,21+,22-,23+,26+/m1/s1

InChIKey

TXVWNUBEANXHMB-FXVWVMPXSA-N

Compound name

(5Z)-3-[(1S,2R,4aR,6R,8aS)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-(2-methylpropylidene)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]+	396.28972	200.2
[M+Na]+	418.27166	204.2
[M-H]-	394.27516	203.7
[M+NH4]+	413.31626	214.6
[M+K]+	434.24560	197.7
[M+H-H2O]+	378.27970	193.9
[M+HCOO]-	440.28064	209.0
[M+CH3COO]-	454.29629	226.4
[M+Na-2H]-	416.25711	191.1
[M]+	395.28189	195.2
[M]-	395.28299	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.28972

200.2

[M+Na]+

418.27166

204.2

[M-H]-

394.27516

203.7

[M+NH4]+

413.31626

214.6

[M+K]+

434.24560

197.7

[M+H-H2O]+

378.27970

193.9

[M+HCOO]-

440.28064

209.0

[M+CH3COO]-

454.29629

226.4

[M+Na-2H]-

416.25711

191.1

[M]+

395.28189

195.2

[M]-

395.28299

195.2

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

Myceliothermophin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe