PubChemLite - Ot-730 (C25H36N2O8)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1C(=O)OC[C@H](CNC(C)(C)CNC(=O)C2CCOC2)OC(=O)C3(CC3)C)O)O

InChI

InChI=1S/C25H36N2O8/c1-15-9-19(28)20(29)10-18(15)22(31)34-13-17(35-23(32)25(4)6-7-25)11-27-24(2,3)14-26-21(30)16-5-8-33-12-16/h9-10,16-17,27-29H,5-8,11-14H2,1-4H3,(H,26,30)/t16?,17-/m0/s1

InChIKey

ANXXSWNMHQHOQC-DJNXLDHESA-N

Compound name

[(2S)-2-(1-methylcyclopropanecarbonyl)oxy-3-[[2-methyl-1-(oxolane-3-carbonylamino)propan-2-yl]amino]propyl] 4,5-dihydroxy-2-methylbenzoate

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]+	493.25444	204.7
[M+Na]+	515.23638	206.2
[M-H]-	491.23988	211.7
[M+NH4]+	510.28098	207.4
[M+K]+	531.21032	205.7
[M+H-H2O]+	475.24442	199.9
[M+HCOO]-	537.24536	217.9
[M+CH3COO]-	551.26101	240.7
[M+Na-2H]-	513.22183	203.3
[M]+	492.24661	210.9
[M]-	492.24771	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.25444

204.7

[M+Na]+

515.23638

206.2

[M-H]-

491.23988

211.7

[M+NH4]+

510.28098

207.4

[M+K]+

531.21032

205.7

[M+H-H2O]+

475.24442

199.9

[M+HCOO]-

537.24536

217.9

[M+CH3COO]-

551.26101

240.7

[M+Na-2H]-

513.22183

203.3

[M]+

492.24661

210.9

[M]-

492.24771

210.9

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

Ot-730

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe