PubChemLite - Cryptocapsone (C40H54O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C\C(=O)C2(CC(=O)CC2(C)C)C)/C)/C

InChI

InChI=1S/C40H54O2/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-27-38(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-26-37(42)40(10)29-35(41)28-39(40,8)9/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24-,30-16+,31-17+,32-20+,33-21+

InChIKey

UUXLNVZUEHNBBR-XFFFSCILSA-N

Compound name

3,3,4-trimethyl-4-[(2Z,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]cyclopentan-1-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]+	567.41963	235.5
[M+Na]+	589.40157	236.2
[M-H]-	565.40507	238.5
[M+NH4]+	584.44617	247.6
[M+K]+	605.37551	226.0
[M+H-H2O]+	549.40961	231.7
[M+HCOO]-	611.41055	244.0
[M+CH3COO]-	625.42620	257.0
[M+Na-2H]-	587.38702	221.8
[M]+	566.41180	233.2
[M]-	566.41290	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.41963

235.5

[M+Na]+

589.40157

236.2

[M-H]-

565.40507

238.5

[M+NH4]+

584.44617

247.6

[M+K]+

605.37551

226.0

[M+H-H2O]+

549.40961

231.7

[M+HCOO]-

611.41055

244.0

[M+CH3COO]-

625.42620

257.0

[M+Na-2H]-

587.38702

221.8

[M]+

566.41180

233.2

[M]-

566.41290

233.2

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

Cryptocapsone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe