PubChemLite - 130209-76-6 (C26H38O5)

Structural Information

Molecular Formula

SMILES

CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](CCC2=CC=CC=C2)O)O)O

InChI

InChI=1S/C26H38O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,16-17,19,21-25,27-29H,4,9,12-15,18H2,1-2H3/b8-3-,17-16+/t21-,22+,23+,24-,25+/m0/s1

InChIKey

JGZRPRSJSQLFBO-FWPUOYPASA-N

Compound name

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate

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]+	431.27918	211.8
[M+Na]+	453.26112	212.0
[M-H]-	429.26462	212.3
[M+NH4]+	448.30572	220.9
[M+K]+	469.23506	206.4
[M+H-H2O]+	413.26916	204.3
[M+HCOO]-	475.27010	223.9
[M+CH3COO]-	489.28575	223.2
[M+Na-2H]-	451.24657	202.5
[M]+	430.27135	211.5
[M]-	430.27245	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.27918

211.8

[M+Na]+

453.26112

212.0

[M-H]-

429.26462

212.3

[M+NH4]+

448.30572

220.9

[M+K]+

469.23506

206.4

[M+H-H2O]+

413.26916

204.3

[M+HCOO]-

475.27010

223.9

[M+CH3COO]-

489.28575

223.2

[M+Na-2H]-

451.24657

202.5

[M]+

430.27135

211.5

[M]-

430.27245

211.5

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

130209-76-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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