Trioxacarcin a(sub 1) (C34H40O16)

Structural Information

Molecular Formula

SMILES

CC1C(C(CC(O1)OC2CC(C(=O)C3=C(C4=C(C=C(C5=C4OC6(C7C5OC(C68CO8)(O7)C(OC)OC)O)C)C(=C23)OC)O)O)(C)O)OC(=O)C

InChI

InChI=1S/C34H40O16/c1-12-8-15-20(26-19(12)27-29-33(40,48-26)32(11-44-32)34(49-27,50-29)30(42-6)43-7)24(38)22-21(25(15)41-5)17(9-16(36)23(22)37)47-18-10-31(4,39)28(13(2)45-18)46-14(3)35/h8,13,16-18,27-30,36,38-40H,9-11H2,1-7H3

InChIKey

UVQUFAKGLOZQJM-UHFFFAOYSA-N

Compound name

[6-[19-(dimethoxymethyl)-10,13,17-trihydroxy-6-methoxy-3-methyl-11-oxospiro[16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaene-18,2'-oxirane]-8-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate

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]+	705.238876	238.4
[M+Na]+	727.220818	241.8
[M-H]-	703.224324	237.8
[M+NH4]+	722.265423	240.8
[M+K]+	743.194758	242.1
[M+H-H2O]+	687.228860	235.1
[M+HCOO]-	749.229801	242.7
[M+CH3COO]-	763.245451	246.4
[M+Na-2H]-	725.206266	256.1
[M]+	704.23105142	246.9
[M]-	704.23214858	246.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

705.238876

238.4

[M+Na]+

727.220818

241.8

[M-H]-

703.224324

237.8

[M+NH4]+

722.265423

240.8

[M+K]+

743.194758

242.1

[M+H-H2O]+

687.228860

235.1

[M+HCOO]-

749.229801

242.7

[M+CH3COO]-

763.245451

246.4

[M+Na-2H]-

725.206266

256.1

[M]+

704.23105142

246.9

[M]-

704.23214858

246.9

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

Trioxacarcin a(sub 1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe