PubChemLite - Kryptocapsin (C40H56O2)

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(CC2(C)C)O)C)\C)/C

InChI

InChI=1S/C40H56O2/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/h11-14,16-21,23-26,35,41H,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

ITZNDVRDABSNRE-JLPYQHGFSA-N

Compound name

(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-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]+	569.43532	238.8
[M+Na]+	591.41726	238.8
[M-H]-	567.42076	240.5
[M+NH4]+	586.46186	250.3
[M+K]+	607.39120	228.5
[M+H-H2O]+	551.42530	235.3
[M+HCOO]-	613.42624	245.6
[M+CH3COO]-	627.44189	255.6
[M+Na-2H]-	589.40271	224.5
[M]+	568.42749	235.4
[M]-	568.42859	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.43532

238.8

[M+Na]+

591.41726

238.8

[M-H]-

567.42076

240.5

[M+NH4]+

586.46186

250.3

[M+K]+

607.39120

228.5

[M+H-H2O]+

551.42530

235.3

[M+HCOO]-

613.42624

245.6

[M+CH3COO]-

627.44189

255.6

[M+Na-2H]-

589.40271

224.5

[M]+

568.42749

235.4

[M]-

568.42859

235.4

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

Kryptocapsin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe