PubChemLite - Neochrome (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=C3C(CC(CC3(C)O)O)(C)C

InChI

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

InChIKey

ZVKXPPXCNUMUOR-REWZIMNXSA-N

Compound name

None

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]+	601.42513	243.7
[M+Na]+	623.40707	244.8
[M-H]-	599.41057	244.2
[M+NH4]+	618.45167	254.3
[M+K]+	639.38101	235.9
[M+H-H2O]+	583.41511	241.5
[M+HCOO]-	645.41605	244.1
[M+CH3COO]-	659.43170	257.2
[M+Na-2H]-	621.39252	232.4
[M]+	600.41730	238.8
[M]-	600.41840	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.42513

243.7

[M+Na]+

623.40707

244.8

[M-H]-

599.41057

244.2

[M+NH4]+

618.45167

254.3

[M+K]+

639.38101

235.9

[M+H-H2O]+

583.41511

241.5

[M+HCOO]-

645.41605

244.1

[M+CH3COO]-

659.43170

257.2

[M+Na-2H]-

621.39252

232.4

[M]+

600.41730

238.8

[M]-

600.41840

238.8

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

Neochrome

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe