PubChemLite - Atemoyacin b (C35H62O7)

Structural Information

Molecular Formula

SMILES

CCCCCC(CCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC3=CC(OC3=O)C)O)O)O

InChI

InChI=1S/C35H62O7/c1-3-4-11-17-28(36)18-14-15-20-30(38)32-22-24-34(42-32)33-23-21-31(41-33)29(37)19-13-10-8-6-5-7-9-12-16-27-25-26(2)40-35(27)39/h25-26,28-34,36-38H,3-24H2,1-2H3

InChIKey

FHAJQHKTDUHPCJ-UHFFFAOYSA-N

Compound name

4-[11-[5-[5-(1,6-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-2-methyl-2H-furan-5-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]+	595.45678	253.9
[M+Na]+	617.43872	254.2
[M+NH4]+	612.48332	254.8
[M+K]+	633.41266	256.4
[M-H]-	593.44222	256.4
[M+Na-2H]-	615.42417	246.7
[M]+	594.44895	253.9
[M]-	594.45005	253.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.45678

253.9

[M+Na]+

617.43872

254.2

[M+NH4]+

612.48332

254.8

[M+K]+

633.41266

256.4

[M-H]-

593.44222

256.4

[M+Na-2H]-

615.42417

246.7

[M]+

594.44895

253.9

[M]-

594.45005

253.9

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

Atemoyacin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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