PubChemLite - Asi-222 dihydrate (C29H45NO7)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)O)N

InChI

InChI=1S/C29H45NO7/c1-15-23(30)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(31)35-14-16/h12,15,17-21,23-26,32-34H,4-11,13-14,30H2,1-3H3

InChIKey

IDPDVBWYOPBDLZ-UHFFFAOYSA-N

Compound name

3-[3-(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-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]+	520.32688	222.8
[M+Na]+	542.30882	224.8
[M-H]-	518.31232	229.0
[M+NH4]+	537.35342	235.7
[M+K]+	558.28276	221.8
[M+H-H2O]+	502.31686	217.8
[M+HCOO]-	564.31780	221.0
[M+CH3COO]-	578.33345	226.9
[M+Na-2H]-	540.29427	216.5
[M]+	519.31905	214.7
[M]-	519.32015	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.32688

222.8

[M+Na]+

542.30882

224.8

[M-H]-

518.31232

229.0

[M+NH4]+

537.35342

235.7

[M+K]+

558.28276

221.8

[M+H-H2O]+

502.31686

217.8

[M+HCOO]-

564.31780

221.0

[M+CH3COO]-

578.33345

226.9

[M+Na-2H]-

540.29427

216.5

[M]+

519.31905

214.7

[M]-

519.32015

214.7

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

Asi-222 dihydrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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