PubChemLite - Ab023 (C31H50O8)

Structural Information

Molecular Formula

SMILES

CC1/C=C/C=C/C=C/C=C/C=C/C(C(C(CC(CC(CCCC(CC(C(C(=O)OC1C)C)O)O)O)O)O)C)O

InChI

InChI=1S/C31H50O8/c1-21-14-11-9-7-5-6-8-10-12-17-28(35)22(2)29(36)20-27(34)18-25(32)15-13-16-26(33)19-30(37)23(3)31(38)39-24(21)4/h5-12,14,17,21-30,32-37H,13,15-16,18-20H2,1-4H3/b6-5+,9-7+,10-8+,14-11+,17-12+

InChIKey

RXFPIRNYTBRDOG-LHKSPRDVSA-N

Compound name

(17E,19E,21E,23E,25E)-4,6,10,12,14,16-hexahydroxy-3,15,27,28-tetramethyl-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]+	551.35788	233.6
[M+Na]+	573.33982	234.4
[M-H]-	549.34332	232.5
[M+NH4]+	568.38442	230.1
[M+K]+	589.31376	232.0
[M+H-H2O]+	533.34786	232.1
[M+HCOO]-	595.34880	235.3
[M+CH3COO]-	609.36445	229.5
[M+Na-2H]-	571.32527	222.1
[M]+	550.35005	221.5
[M]-	550.35115	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.35788

233.6

[M+Na]+

573.33982

234.4

[M-H]-

549.34332

232.5

[M+NH4]+

568.38442

230.1

[M+K]+

589.31376

232.0

[M+H-H2O]+

533.34786

232.1

[M+HCOO]-

595.34880

235.3

[M+CH3COO]-

609.36445

229.5

[M+Na-2H]-

571.32527

222.1

[M]+

550.35005

221.5

[M]-

550.35115

221.5

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

Ab023

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe