PubChemLite - Minnelide free acid (C21H27O10P)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2OCOP(=O)(O)O)O7)COC6=O)C

InChI

InChI=1S/C21H27O10P/c1-9(2)19-14(30-19)15-21(31-15)18(3)5-4-10-11(7-26-16(10)22)12(18)6-13-20(21,29-13)17(19)27-8-28-32(23,24)25/h9,12-15,17H,4-8H2,1-3H3,(H2,23,24,25)/t12-,13-,14-,15-,17+,18-,19-,20+,21+/m0/s1

InChIKey

QROUIGQWVUTWFM-RWBWCDHPSA-N

Compound name

[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxymethyl dihydrogen phosphate

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]+	471.14148	150.0
[M+Na]+	493.12342	160.0
[M+NH4]+	488.16802	159.5
[M+K]+	509.09736	160.3
[M-H]-	469.12692	168.1
[M+Na-2H]-	491.10887	158.9
[M]+	470.13365	159.5
[M]-	470.13475	159.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.14148

150.0

[M+Na]+

493.12342

160.0

[M+NH4]+

488.16802

159.5

[M+K]+

509.09736

160.3

[M-H]-

469.12692

168.1

[M+Na-2H]-

491.10887

158.9

[M]+

470.13365

159.5

[M]-

470.13475

159.5

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

Minnelide free acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe