PubChemLite - Sch 47555 (C37H42O13)

Structural Information

Molecular Formula

SMILES

CC1C(CCC(O1)OC2CCC(OC2C)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=C[C@]6([C@@]5(C(=O)C[C@](C6)(C)OC7C=CC(=O)C(O7)C)O)O)O)O

InChI

InChI=1S/C37H42O13/c1-17-23(38)7-11-28(47-17)49-25-9-10-26(46-19(25)3)20-5-6-21-30(32(20)41)33(42)22-13-14-36(44)16-35(4,50-29-12-8-24(39)18(2)48-29)15-27(40)37(36,45)31(22)34(21)43/h5-6,8,12-14,17-19,23,25-26,28-29,38,41,44-45H,7,9-11,15-16H2,1-4H3/t17?,18?,19?,23?,25?,26?,28?,29?,35-,36-,37-/m0/s1

InChIKey

MCDSLJCOWVFKEL-YBKKMURLSA-N

Compound name

(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3-methyl-3-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

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]+	695.26978	255.9
[M+Na]+	717.25172	259.3
[M-H]-	693.25522	251.7
[M+NH4]+	712.29632	256.8
[M+K]+	733.22566	250.6
[M+H-H2O]+	677.25976	247.6
[M+HCOO]-	739.26070	258.5
[M+CH3COO]-	753.27635	262.1
[M+Na-2H]-	715.23717	278.6
[M]+	694.26195	265.2
[M]-	694.26305	265.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.26978

255.9

[M+Na]+

717.25172

259.3

[M-H]-

693.25522

251.7

[M+NH4]+

712.29632

256.8

[M+K]+

733.22566

250.6

[M+H-H2O]+

677.25976

247.6

[M+HCOO]-

739.26070

258.5

[M+CH3COO]-

753.27635

262.1

[M+Na-2H]-

715.23717

278.6

[M]+

694.26195

265.2

[M]-

694.26305

265.2

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

Sch 47555

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe