PubChemLite - Ophiobolin q (C25H36O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)[C@@H]/2[C@@H]1C[C@]3(CC[C@@H]([C@@H]3C/C=C2/C=O)[C@@H](C)/C=C\[C@@H](C(C)(C)O)O)C

InChI

InChI=1S/C25H36O4/c1-15(6-9-22(28)24(3,4)29)18-10-11-25(5)13-19-16(2)12-21(27)23(19)17(14-26)7-8-20(18)25/h6-7,9,12,14-15,18-20,22-23,28-29H,8,10-11,13H2,1-5H3/b9-6-,17-7-/t15-,18+,19+,20-,22-,23-,25+/m0/s1

InChIKey

ZCYAUPOUCSSQGA-WBBAMFPJSA-N

Compound name

(1R,3S,7R,8E,11S,12R)-12-[(Z,2S,5S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-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	202.8
[M+Na]+	423.25057	206.4
[M-H]-	399.25407	203.7
[M+NH4]+	418.29517	210.5
[M+K]+	439.22451	204.5
[M+H-H2O]+	383.25861	199.7
[M+HCOO]-	445.25955	206.4
[M+CH3COO]-	459.27520	239.3
[M+Na-2H]-	421.23602	195.9
[M]+	400.26080	201.7
[M]-	400.26190	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.26863

202.8

[M+Na]+

423.25057

206.4

[M-H]-

399.25407

203.7

[M+NH4]+

418.29517

210.5

[M+K]+

439.22451

204.5

[M+H-H2O]+

383.25861

199.7

[M+HCOO]-

445.25955

206.4

[M+CH3COO]-

459.27520

239.3

[M+Na-2H]-

421.23602

195.9

[M]+

400.26080

201.7

[M]-

400.26190

201.7

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

Ophiobolin q

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe