PubChemLite - 101758-79-6 (C25H41NO4)

Structural Information

Molecular Formula

SMILES

CCCC1CCC(CC1)[C@@H](/C=C/[C@H]2[C@@H](C[C@H]3[C@@H]2CC(=N3)CCCCC(=O)OC)O)O

InChI

InChI=1S/C25H41NO4/c1-3-6-17-9-11-18(12-10-17)23(27)14-13-20-21-15-19(26-22(21)16-24(20)28)7-4-5-8-25(29)30-2/h13-14,17-18,20-24,27-28H,3-12,15-16H2,1-2H3/b14-13+/t17?,18?,20-,21-,22+,23-,24-/m1/s1

InChIKey

UQEOPLABKYFAJH-FPNSLHOUSA-N

Compound name

methyl 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-3-(4-propylcyclohexyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-yl]pentanoate

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]+	420.31084	210.9
[M+Na]+	442.29278	210.9
[M-H]-	418.29628	212.1
[M+NH4]+	437.33738	222.7
[M+K]+	458.26672	205.8
[M+H-H2O]+	402.30082	203.8
[M+HCOO]-	464.30176	220.2
[M+CH3COO]-	478.31741	223.7
[M+Na-2H]-	440.27823	200.6
[M]+	419.30301	208.2
[M]-	419.30411	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.31084

210.9

[M+Na]+

442.29278

210.9

[M-H]-

418.29628

212.1

[M+NH4]+

437.33738

222.7

[M+K]+

458.26672

205.8

[M+H-H2O]+

402.30082

203.8

[M+HCOO]-

464.30176

220.2

[M+CH3COO]-

478.31741

223.7

[M+Na-2H]-

440.27823

200.6

[M]+

419.30301

208.2

[M]-

419.30411

208.2

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

101758-79-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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