PubChemLite - Dermostatin (C40H64O11)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H64O11/c1-27(2)40-28(3)18-19-30(41)20-31(42)21-32(43)22-33(44)23-34(45)24-35(46)25-36(47)26-38(49)29(4)37(48)16-14-12-10-8-6-5-7-9-11-13-15-17-39(50)51-40/h5-15,17-19,27-38,40-49H,16,20-26H2,1-4H3/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,19-18+

InChIKey

LSYAYTGVPHMMBZ-VMYRXBQLSA-N

Compound name

(3E,5E,7E,9E,11E,13E,33E)-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-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]+	721.45218	267.9
[M+Na]+	743.43412	274.9
[M-H]-	719.43762	264.8
[M+NH4]+	738.47872	268.1
[M+K]+	759.40806	256.0
[M+H-H2O]+	703.44216	235.0
[M+HCOO]-	765.44310	269.2
[M+CH3COO]-	779.45875	254.3
[M+Na-2H]-	741.41957	286.0
[M]+	720.44435	278.0
[M]-	720.44545	278.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.45218

267.9

[M+Na]+

743.43412

274.9

[M-H]-

719.43762

264.8

[M+NH4]+

738.47872

268.1

[M+K]+

759.40806

256.0

[M+H-H2O]+

703.44216

235.0

[M+HCOO]-

765.44310

269.2

[M+CH3COO]-

779.45875

254.3

[M+Na-2H]-

741.41957

286.0

[M]+

720.44435

278.0

[M]-

720.44545

278.0

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

Dermostatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe