PubChemLite - Tripotassium ursolyl phosphate (C30H49O6P)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OP(=O)(O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O

InChI

InChI=1S/C30H49O6P/c1-18-10-15-30(25(31)32)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(36-37(33,34)35)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24H,9-17H2,1-7H3,(H,31,32)(H2,33,34,35)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1

InChIKey

OQTKPAKUHAUAJW-GPOJBZKASA-N

Compound name

(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-phosphonooxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic 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]+	537.33394	227.4
[M+Na]+	559.31588	230.5
[M-H]-	535.31938	225.3
[M+NH4]+	554.36048	244.4
[M+K]+	575.28982	227.1
[M+H-H2O]+	519.32392	218.1
[M+HCOO]-	581.32486	226.8
[M+CH3COO]-	595.34051	248.2
[M+Na-2H]-	557.30133	226.3
[M]+	536.32611	222.2
[M]-	536.32721	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.33394

227.4

[M+Na]+

559.31588

230.5

[M-H]-

535.31938

225.3

[M+NH4]+

554.36048

244.4

[M+K]+

575.28982

227.1

[M+H-H2O]+

519.32392

218.1

[M+HCOO]-

581.32486

226.8

[M+CH3COO]-

595.34051

248.2

[M+Na-2H]-

557.30133

226.3

[M]+

536.32611

222.2

[M]-

536.32721

222.2

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

Tripotassium ursolyl phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe