PubChemLite - Sesterfisherate (C25H40O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@H]\2[C@@H](CC/C2=C(/[C@@]3([C@@H]1C[C@]4(CC[C@@H]([C@@H]4C3)C(C)C)C(=O)O)O)\C)C

InChI

InChI=1S/C25H40O3/c1-14(2)18-10-11-24(23(26)27)12-21-16(4)7-8-19-15(3)6-9-20(19)17(5)25(21,28)13-22(18)24/h14-16,18-19,21-22,28H,6-13H2,1-5H3,(H,26,27)/b20-17-/t15-,16+,18-,19+,21-,22+,24+,25+/m1/s1

InChIKey

SLCDJJDPKICHGM-ZIFIXUEUSA-N

Compound name

(1R,2Z,6R,7S,10S,11R,13S,16R,17S)-1-hydroxy-2,6,10-trimethyl-16-propan-2-yltetracyclo[9.7.0.03,7.013,17]octadec-2-ene-13-carboxylic acid

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]+	389.30504	212.7
[M+Na]+	411.28698	215.9
[M-H]-	387.29048	213.5
[M+NH4]+	406.33158	221.6
[M+K]+	427.26092	213.6
[M+H-H2O]+	371.29502	209.1
[M+HCOO]-	433.29596	214.2
[M+CH3COO]-	447.31161	239.2
[M+Na-2H]-	409.27243	203.9
[M]+	388.29721	209.4
[M]-	388.29831	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.30504

212.7

[M+Na]+

411.28698

215.9

[M-H]-

387.29048

213.5

[M+NH4]+

406.33158

221.6

[M+K]+

427.26092

213.6

[M+H-H2O]+

371.29502

209.1

[M+HCOO]-

433.29596

214.2

[M+CH3COO]-

447.31161

239.2

[M+Na-2H]-

409.27243

203.9

[M]+

388.29721

209.4

[M]-

388.29831

209.4

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

Sesterfisherate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe