PubChemLite - Ophiobolin a (C25H36O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@@H](O[C@@]12CC[C@]3([C@H]2C/C=C(\[C@@H]4[C@H](C3)[C@](CC4=O)(C)O)/C=O)C)C=C(C)C

InChI

InChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/b17-6-/t16-,18-,19-,21+,22+,23+,24+,25-/m0/s1

InChIKey

MWYYLZRWWNBROW-BDZRSQQBSA-N

Compound name

(1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-4'-hydroxy-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde

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]+	401.26863	218.4
[M+Na]+	423.25057	219.6
[M+NH4]+	418.29517	220.9
[M+K]+	439.22451	215.8
[M-H]-	399.25407	218.4
[M+Na-2H]-	421.23602	215.4
[M]+	400.26080	218.6
[M]-	400.26190	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.26863

218.4

[M+Na]+

423.25057

219.6

[M+NH4]+

418.29517

220.9

[M+K]+

439.22451

215.8

[M-H]-

399.25407

218.4

[M+Na-2H]-

421.23602

215.4

[M]+

400.26080

218.6

[M]-

400.26190

218.6

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

Ophiobolin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe