PubChemLite - Cryptoflavin (C40H56O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C2C=C3C(CCCC3(O2)C)(C)C)/C)/C

InChI

InChI=1S/C40H56O2/c1-29(18-13-19-31(3)22-23-35-33(5)26-34(41)28-39(35,8)9)16-11-12-17-30(2)20-14-21-32(4)36-27-37-38(6,7)24-15-25-40(37,10)42-36/h11-14,16-23,27,34,36,41H,15,24-26,28H2,1-10H3/b12-11+,18-13+,20-14+,23-22+,29-16+,30-17+,31-19+,32-21+

InChIKey

WEJIOGMJJWSQFC-NNAJIMERSA-N

Compound name

4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

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	248.0
[M+Na]+	591.41726	253.5
[M+NH4]+	586.46186	254.8
[M+K]+	607.39120	241.4
[M-H]-	567.42076	249.2
[M+Na-2H]-	589.40271	248.1
[M]+	568.42749	249.1
[M]-	568.42859	249.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.43532

248.0

[M+Na]+

591.41726

253.5

[M+NH4]+

586.46186

254.8

[M+K]+

607.39120

241.4

[M-H]-

567.42076

249.2

[M+Na-2H]-

589.40271

248.1

[M]+

568.42749

249.1

[M]-

568.42859

249.1

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

Cryptoflavin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe