PubChemLite - 85446-89-5 (C38H58ClNO3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C3=NC=C(C=C3)SCCCCl)C

InChI

InChI=1S/C38H58ClNO3S/c1-26(2)13-9-14-27(3)15-10-16-28(4)17-11-21-38(8)22-20-33-31(7)35(29(5)30(6)36(33)43-38)42-37(41)34-19-18-32(25-40-34)44-24-12-23-39/h18-19,25-28H,9-17,20-24H2,1-8H3

InChIKey

DSYAYYCEMJEPOQ-UHFFFAOYSA-N

Compound name

[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-(3-chloropropylsulfanyl)pyridine-2-carboxylate

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]+	644.38985	261.0
[M+Na]+	666.37179	261.7
[M-H]-	642.37529	264.4
[M+NH4]+	661.41639	264.0
[M+K]+	682.34573	255.8
[M+H-H2O]+	626.37983	251.6
[M+HCOO]-	688.38077	259.1
[M+CH3COO]-	702.39642	273.6
[M+Na-2H]-	664.35724	250.3
[M]+	643.38202	273.4
[M]-	643.38312	273.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

644.38985

261.0

[M+Na]+

666.37179

261.7

[M-H]-

642.37529

264.4

[M+NH4]+

661.41639

264.0

[M+K]+

682.34573

255.8

[M+H-H2O]+

626.37983

251.6

[M+HCOO]-

688.38077

259.1

[M+CH3COO]-

702.39642

273.6

[M+Na-2H]-

664.35724

250.3

[M]+

643.38202

273.4

[M]-

643.38312

273.4

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

85446-89-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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