33285-16-4 (C39H62O13)

Structural Information

Molecular Formula

SMILES

CC1CCC(OC1O)C(C)C2CCC3C2(CCC4C3=CC(=O)C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C

InChI

InChI=1S/C39H62O13/c1-17-6-9-27(50-35(17)47)18(2)22-7-8-23-21-15-26(41)25-14-20(10-12-39(25,5)24(21)11-13-38(22,23)4)49-37-34(32(45)30(43)28(16-40)51-37)52-36-33(46)31(44)29(42)19(3)48-36/h15,17-20,22-25,27-37,40,42-47H,6-14,16H2,1-5H3

InChIKey

MLAYKJNHCRIBKC-UHFFFAOYSA-N

Compound name

3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-17-[1-(6-hydroxy-5-methyloxan-2-yl)ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one

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]+	739.426346	270.1
[M+Na]+	761.408288	271.2
[M-H]-	737.411794	264.6
[M+NH4]+	756.452893	270.1
[M+K]+	777.382228	270.9
[M+H-H2O]+	721.416330	261.9
[M+HCOO]-	783.417271	271.4
[M+CH3COO]-	797.432921	274.7
[M+Na-2H]-	759.393736	291.7
[M]+	738.41852142	274.0
[M]-	738.41961858	274.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

739.426346

270.1

[M+Na]+

761.408288

271.2

[M-H]-

737.411794

264.6

[M+NH4]+

756.452893

270.1

[M+K]+

777.382228

270.9

[M+H-H2O]+

721.416330

261.9

[M+HCOO]-

783.417271

271.4

[M+CH3COO]-

797.432921

274.7

[M+Na-2H]-

759.393736

291.7

[M]+

738.41852142

274.0

[M]-

738.41961858

274.0

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

33285-16-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe