PubChemLite - Neglignan f (C27H38O7)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@@H]([C@H]1C)OCC(C)C)O)OC)OC)OC)OC)OC

InChI

InChI=1S/C27H38O7/c1-14(2)13-34-23-16(4)15(3)10-17-11-20(29-5)25(31-7)26(32-8)21(17)22-18(23)12-19(28)24(30-6)27(22)33-9/h11-12,14-16,23,28H,10,13H2,1-9H3/t15-,16-,23+/m0/s1

InChIKey

OSQUHJLUBNYFKD-PBPSECFOSA-N

Compound name

(8R,9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyl-8-(2-methylpropoxy)tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-5-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]+	475.26903	201.0
[M+Na]+	497.25097	205.9
[M-H]-	473.25447	203.0
[M+NH4]+	492.29557	205.8
[M+K]+	513.22491	205.8
[M+H-H2O]+	457.25901	195.9
[M+HCOO]-	519.25995	206.7
[M+CH3COO]-	533.27560	249.1
[M+Na-2H]-	495.23642	195.4
[M]+	474.26120	205.6
[M]-	474.26230	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.26903

201.0

[M+Na]+

497.25097

205.9

[M-H]-

473.25447

203.0

[M+NH4]+

492.29557

205.8

[M+K]+

513.22491

205.8

[M+H-H2O]+

457.25901

195.9

[M+HCOO]-

519.25995

206.7

[M+CH3COO]-

533.27560

249.1

[M+Na-2H]-

495.23642

195.4

[M]+

474.26120

205.6

[M]-

474.26230

205.6

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

Neglignan f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe