PubChemLite - Ophiobolin c (C25H38O3)

Structural Information

Molecular Formula

SMILES

C[C@@H](CCC=C(C)C)[C@H]1CC[C@]2([C@H]1C/C=C(\[C@@H]3[C@H](C2)[C@](CC3=O)(C)O)/C=O)C

InChI

InChI=1S/C25H38O3/c1-16(2)7-6-8-17(3)19-11-12-24(4)13-21-23(22(27)14-25(21,5)28)18(15-26)9-10-20(19)24/h7,9,15,17,19-21,23,28H,6,8,10-14H2,1-5H3/b18-9-/t17-,19+,20-,21-,23+,24+,25+/m0/s1

InChIKey

PLWMYIADTRHIMY-BNFAVABNSA-N

Compound name

(1R,3S,4R,7S,8E,11S,12R)-4-hydroxy-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[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]+	387.28938	208.4
[M+Na]+	409.27132	212.1
[M-H]-	385.27482	209.6
[M+NH4]+	404.31592	217.4
[M+K]+	425.24526	209.9
[M+H-H2O]+	369.27936	204.9
[M+HCOO]-	431.28030	212.4
[M+CH3COO]-	445.29595	239.2
[M+Na-2H]-	407.25677	200.3
[M]+	386.28155	207.0
[M]-	386.28265	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.28938

208.4

[M+Na]+

409.27132

212.1

[M-H]-

385.27482

209.6

[M+NH4]+

404.31592

217.4

[M+K]+

425.24526

209.9

[M+H-H2O]+

369.27936

204.9

[M+HCOO]-

431.28030

212.4

[M+CH3COO]-

445.29595

239.2

[M+Na-2H]-

407.25677

200.3

[M]+

386.28155

207.0

[M]-

386.28265

207.0

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

Ophiobolin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe