PubChemLite - 34617-32-8 (C38H56O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)C3=CC=CC=C3OC(=O)C)C

InChI

InChI=1S/C38H56O5/c1-25(2)15-12-16-26(3)17-13-18-27(4)19-14-23-38(9)24-22-32-30(7)35(28(5)29(6)36(32)43-38)42-37(40)33-20-10-11-21-34(33)41-31(8)39/h10-11,20-21,25-27H,12-19,22-24H2,1-9H3/t26-,27-,38-/m1/s1

InChIKey

ANTFEZADEMVYGA-DVEXYGBFSA-N

Compound name

[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-acetyloxybenzoate

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]+	593.42008	255.5
[M+Na]+	615.40202	255.8
[M-H]-	591.40552	260.7
[M+NH4]+	610.44662	260.1
[M+K]+	631.37596	253.6
[M+H-H2O]+	575.41006	245.7
[M+HCOO]-	637.41100	263.4
[M+CH3COO]-	651.42665	269.1
[M+Na-2H]-	613.38747	244.7
[M]+	592.41225	264.2
[M]-	592.41335	264.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.42008

255.5

[M+Na]+

615.40202

255.8

[M-H]-

591.40552

260.7

[M+NH4]+

610.44662

260.1

[M+K]+

631.37596

253.6

[M+H-H2O]+

575.41006

245.7

[M+HCOO]-

637.41100

263.4

[M+CH3COO]-

651.42665

269.1

[M+Na-2H]-

613.38747

244.7

[M]+

592.41225

264.2

[M]-

592.41335

264.2

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

34617-32-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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