PubChemLite - Chainin (C33H54O10)

Structural Information

Molecular Formula

SMILES

CCCCC1C(CC(CC(CC(CC(CC(CC(/C(=C\C=CC=C/C=C\C=CC(C(OC1=O)C)O)/C)O)O)O)O)O)O)O

InChI

InChI=1S/C33H54O10/c1-4-5-14-29-32(41)21-28(38)19-26(36)17-24(34)16-25(35)18-27(37)20-31(40)22(2)13-11-9-7-6-8-10-12-15-30(39)23(3)43-33(29)42/h6-13,15,23-32,34-41H,4-5,14,16-21H2,1-3H3/b7-6?,10-8-,11-9?,15-12?,22-13-

InChIKey

QAPUWNJNUGPVPM-NTUXHYESSA-N

Compound name

(17Z,23Z)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-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]+	611.37898	247.0
[M+Na]+	633.36092	246.0
[M-H]-	609.36442	243.2
[M+NH4]+	628.40552	239.7
[M+K]+	649.33486	244.2
[M+H-H2O]+	593.36896	245.3
[M+HCOO]-	655.36990	245.2
[M+CH3COO]-	669.38555	238.6
[M+Na-2H]-	631.34637	234.0
[M]+	610.37115	235.6
[M]-	610.37225	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.37898

247.0

[M+Na]+

633.36092

246.0

[M-H]-

609.36442

243.2

[M+NH4]+

628.40552

239.7

[M+K]+

649.33486

244.2

[M+H-H2O]+

593.36896

245.3

[M+HCOO]-

655.36990

245.2

[M+CH3COO]-

669.38555

238.6

[M+Na-2H]-

631.34637

234.0

[M]+

610.37115

235.6

[M]-

610.37225

235.6

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

Chainin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe