Cucurbitachrome 1 (C40H56O4)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C1C=C2C(CC(CC2(O1)C)O)(C)C)/C=C/C=C(\C)/C=C/C34C(CC(O3)CC4(C)O)(C)C

InChI

InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)26-33(43-40)27-39(40,10)42)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)25-38(35,9)44-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+

InChIKey

YMNKXGQZDVGTFM-OMSIYMKDSA-N

Compound name

2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-(2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-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]+	601.425126	247.6
[M+Na]+	623.407068	250.3
[M-H]-	599.410574	249.9
[M+NH4]+	618.451673	264.1
[M+K]+	639.381008	241.7
[M+H-H2O]+	583.415110	247.9
[M+HCOO]-	645.416051	249.1
[M+CH3COO]-	659.431701	256.9
[M+Na-2H]-	621.392516	237.9
[M]+	600.41730142	247.6
[M]-	600.41839858	247.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.425126

247.6

[M+Na]+

623.407068

250.3

[M-H]-

599.410574

249.9

[M+NH4]+

618.451673

264.1

[M+K]+

639.381008

241.7

[M+H-H2O]+

583.415110

247.9

[M+HCOO]-

645.416051

249.1

[M+CH3COO]-

659.431701

256.9

[M+Na-2H]-

621.392516

237.9

[M]+

600.41730142

247.6

[M]-

600.41839858

247.6

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

Cucurbitachrome 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe