PubChemLite - Cysfluoretin (C25H27NO8S)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H](CSCC1=CC2=C(C(=C1)OC)C3=C(C2)C(=C4C(CCC(=O)C4=C3O)OC)O)C(=O)O

InChI

InChI=1S/C25H27NO8S/c1-11(27)26-15(25(31)32)10-35-9-12-6-13-8-14-20(19(13)18(7-12)34-3)24(30)21-16(28)4-5-17(33-2)22(21)23(14)29/h6-7,15,17,29-30H,4-5,8-10H2,1-3H3,(H,26,27)(H,31,32)/t15-,17?/m0/s1

InChIKey

XSTMCEQPHBSFEK-MYJWUSKBSA-N

Compound name

(2R)-2-acetamido-3-[(5,10-dihydroxy-4,9-dimethoxy-6-oxo-7,8,9,11-tetrahydrobenzo[b]fluoren-2-yl)methylsulfanyl]propanoic acid

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]+	502.15303	211.9
[M+Na]+	524.13497	215.7
[M-H]-	500.13847	213.1
[M+NH4]+	519.17957	221.5
[M+K]+	540.10891	213.0
[M+H-H2O]+	484.14301	206.7
[M+HCOO]-	546.14395	217.8
[M+CH3COO]-	560.15960	242.4
[M+Na-2H]-	522.12042	208.9
[M]+	501.14520	218.9
[M]-	501.14630	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.15303

211.9

[M+Na]+

524.13497

215.7

[M-H]-

500.13847

213.1

[M+NH4]+

519.17957

221.5

[M+K]+

540.10891

213.0

[M+H-H2O]+

484.14301

206.7

[M+HCOO]-

546.14395

217.8

[M+CH3COO]-

560.15960

242.4

[M+Na-2H]-

522.12042

208.9

[M]+

501.14520

218.9

[M]-

501.14630

218.9

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

Cysfluoretin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe