PubChemLite - Combretastatin a-1 bis(phosphate) (C18H22O12P2)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C(C=C1)/C=C\C2=CC(=C(C(=C2)OC)OC)OC)OP(=O)(O)O)OP(=O)(O)O

InChI

InChI=1S/C18H22O12P2/c1-25-13-8-7-12(16(29-31(19,20)21)18(13)30-32(22,23)24)6-5-11-9-14(26-2)17(28-4)15(10-11)27-3/h5-10H,1-4H3,(H2,19,20,21)(H2,22,23,24)/b6-5-

InChIKey

GSOXMQLWUDQTNT-WAYWQWQTSA-N

Compound name

[3-methoxy-2-phosphonooxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 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]+	493.06593	205.6
[M+Na]+	515.04787	212.2
[M+NH4]+	510.09247	209.9
[M+K]+	531.02181	213.4
[M-H]-	491.05137	201.2
[M+Na-2H]-	513.03332	205.2
[M]+	492.05810	204.5
[M]-	492.05920	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.06593

205.6

[M+Na]+

515.04787

212.2

[M+NH4]+

510.09247

209.9

[M+K]+

531.02181

213.4

[M-H]-

491.05137

201.2

[M+Na-2H]-

513.03332

205.2

[M]+

492.05810

204.5

[M]-

492.05920

204.5

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

Combretastatin a-1 bis(phosphate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe