PubChemLite - 92264-45-4 (C23H24F3NO5S)

Structural Information

Molecular Formula

SMILES

CN([C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC)C(=O)C(F)(F)F

InChI

InChI=1S/C23H24F3NO5S/c1-27(22(29)23(24,25)26)15-8-6-12-10-17(30-2)20(31-3)21(32-4)19(12)13-7-9-18(33-5)16(28)11-14(13)15/h7,9-11,15H,6,8H2,1-5H3/t15-/m0/s1

InChIKey

XSCLBZXALKPDOC-HNNXBMFYSA-N

Compound name

2,2,2-trifluoro-N-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

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]+	484.14000	199.3
[M+Na]+	506.12194	202.7
[M+NH4]+	501.16654	201.3
[M+K]+	522.09588	200.0
[M-H]-	482.12544	196.9
[M+Na-2H]-	504.10739	199.1
[M]+	483.13217	199.3
[M]-	483.13327	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.14000

199.3

[M+Na]+

506.12194

202.7

[M+NH4]+

501.16654

201.3

[M+K]+

522.09588

200.0

[M-H]-

482.12544

196.9

[M+Na-2H]-

504.10739

199.1

[M]+

483.13217

199.3

[M]-

483.13327

199.3

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

92264-45-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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