PubChemLite - Ophiobolin p (C25H36O4)

Structural Information

Molecular Formula

SMILES

C[C@@H](/C=C\C=C(C)C)[C@H]1CC[C@]2([C@H]1C/C=C/3\[C@H]4[C@H](C2)[C@](C[C@]4(OC3=O)O)(C)O)C

InChI

InChI=1S/C25H36O4/c1-15(2)7-6-8-16(3)17-11-12-23(4)13-20-21-18(9-10-19(17)23)22(26)29-25(21,28)14-24(20,5)27/h6-9,16-17,19-21,27-28H,10-14H2,1-5H3/b8-6-,18-9+/t16-,17+,19-,20-,21-,23+,24+,25+/m0/s1

InChIKey

KNMOPFLBPXTWRO-UERVZAPGSA-N

Compound name

(1S,3R,6R,7S,9E,13R,15R,16R)-13,15-dihydroxy-3,15-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-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]+	401.26863	221.5
[M+Na]+	423.25057	225.3
[M-H]-	399.25407	222.5
[M+NH4]+	418.29517	231.1
[M+K]+	439.22451	222.9
[M+H-H2O]+	383.25861	218.5
[M+HCOO]-	445.25955	223.5
[M+CH3COO]-	459.27520	238.7
[M+Na-2H]-	421.23602	212.7
[M]+	400.26080	220.0
[M]-	400.26190	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.26863

221.5

[M+Na]+

423.25057

225.3

[M-H]-

399.25407

222.5

[M+NH4]+

418.29517

231.1

[M+K]+

439.22451

222.9

[M+H-H2O]+

383.25861

218.5

[M+HCOO]-

445.25955

223.5

[M+CH3COO]-

459.27520

238.7

[M+Na-2H]-

421.23602

212.7

[M]+

400.26080

220.0

[M]-

400.26190

220.0

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

Ophiobolin p

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe