Filipin i (C35H58O9)

Structural Information

Molecular Formula

SMILES

CCCCCCC1CCC(CC(CC(CC(CC(CC(/C(=C\C=C/C=C\C=C/C=C\[C@@H]([C@H](OC1=O)C)O)/C)O)O)O)O)O)O

InChI

InChI=1S/C35H58O9/c1-4-5-6-13-16-27-18-19-28(36)20-29(37)21-30(38)22-31(39)23-32(40)24-34(42)25(2)15-12-10-8-7-9-11-14-17-33(41)26(3)44-35(27)43/h7-12,14-15,17,26-34,36-42H,4-6,13,16,18-24H2,1-3H3/b8-7-,11-9-,12-10-,17-14-,25-15-/t26-,27?,28?,29?,30?,31?,32?,33+,34?/m1/s1

InChIKey

NCASPJXONCITPG-RMVWCWMFSA-N

Compound name

(17Z,19Z,21Z,23Z,25Z,27S,28R)-3-hexyl-6,8,10,12,14,16,27-heptahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-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]+	623.415376	251.5
[M+Na]+	645.397318	249.6
[M-H]-	621.400824	248.2
[M+NH4]+	640.441923	244.2
[M+K]+	661.371258	247.0
[M+H-H2O]+	605.405360	249.2
[M+HCOO]-	667.406301	250.4
[M+CH3COO]-	681.421951	241.6
[M+Na-2H]-	643.382766	238.2
[M]+	622.40755142	240.4
[M]-	622.40864858	240.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.415376

251.5

[M+Na]+

645.397318

249.6

[M-H]-

621.400824

248.2

[M+NH4]+

640.441923

244.2

[M+K]+

661.371258

247.0

[M+H-H2O]+

605.405360

249.2

[M+HCOO]-

667.406301

250.4

[M+CH3COO]-

681.421951

241.6

[M+Na-2H]-

643.382766

238.2

[M]+

622.40755142

240.4

[M]-

622.40864858

240.4

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

Filipin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe