PubChemLite - Dihydrogranaticin (C22H22O10)

Structural Information

Molecular Formula

SMILES

C[C@H]1C2=C(C[C@@H](O1)CC(=O)O)C(=C3C(=C2O)C(=O)C4=C(C3=O)[C@H]5C[C@H]([C@@]4([C@H](O5)C)O)O)O

InChI

InChI=1S/C22H22O10/c1-6-13-9(3-8(31-6)4-12(24)25)18(26)15-16(19(13)27)21(29)17-14(20(15)28)10-5-11(23)22(17,30)7(2)32-10/h6-8,10-11,23,26-27,30H,3-5H2,1-2H3,(H,24,25)/t6-,7+,8+,10+,11+,22+/m0/s1

InChIKey

GNTIHWMOJLHUNA-GNHMSDOPSA-N

Compound name

2-[(1S,7S,9R,16R,18R,19R)-1,5,12,19-tetrahydroxy-7,18-dimethyl-3,14-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),4,6(11),12-tetraen-9-yl]acetic 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]+	447.12858	197.2
[M+Na]+	469.11052	201.6
[M-H]-	445.11402	193.2
[M+NH4]+	464.15512	208.4
[M+K]+	485.08446	202.2
[M+H-H2O]+	429.11856	189.9
[M+HCOO]-	491.11950	191.7
[M+CH3COO]-	505.13515	201.9
[M+Na-2H]-	467.09597	202.1
[M]+	446.12075	201.9
[M]-	446.12185	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.12858

197.2

[M+Na]+

469.11052

201.6

[M-H]-

445.11402

193.2

[M+NH4]+

464.15512

208.4

[M+K]+

485.08446

202.2

[M+H-H2O]+

429.11856

189.9

[M+HCOO]-

491.11950

191.7

[M+CH3COO]-

505.13515

201.9

[M+Na-2H]-

467.09597

202.1

[M]+

446.12075

201.9

[M]-

446.12185

201.9

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

Dihydrogranaticin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe