PubChemLite - Ws 009a (C24H25NO10S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)C2(C(C1)(CCC3(C2(C(=O)C4=C(C3=O)C(=CC=C4)O)O)SC[C@@H](C(=O)O)NC(=O)C)O)O

InChI

InChI=1S/C24H25NO10S/c1-11-8-16(28)23(34)21(33,9-11)6-7-22(36-10-14(20(31)32)25-12(2)26)19(30)17-13(4-3-5-15(17)27)18(29)24(22,23)35/h3-5,8,14,27,33-35H,6-7,9-10H2,1-2H3,(H,25,26)(H,31,32)/t14-,21?,22?,23?,24?/m0/s1

InChIKey

QJBRZZUZDREZIP-KCBNJNFFSA-N

Compound name

(2R)-3-[(4a,8,12a,12b-tetrahydroxy-3-methyl-1,7,12-trioxo-5,6-dihydro-4H-benzo[a]anthracen-6a-yl)sulfanyl]-2-acetamidopropanoic 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]+	520.12721	205.4
[M+Na]+	542.10915	209.5
[M-H]-	518.11265	202.0
[M+NH4]+	537.15375	217.9
[M+K]+	558.08309	208.3
[M+H-H2O]+	502.11719	202.6
[M+HCOO]-	564.11813	203.7
[M+CH3COO]-	578.13378	238.9
[M+Na-2H]-	540.09460	211.6
[M]+	519.11938	208.1
[M]-	519.12048	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.12721

205.4

[M+Na]+

542.10915

209.5

[M-H]-

518.11265

202.0

[M+NH4]+

537.15375

217.9

[M+K]+

558.08309

208.3

[M+H-H2O]+

502.11719

202.6

[M+HCOO]-

564.11813

203.7

[M+CH3COO]-

578.13378

238.9

[M+Na-2H]-

540.09460

211.6

[M]+

519.11938

208.1

[M]-

519.12048

208.1

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

Ws 009a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe