PubChemLite - Sapurimycin (C25H18O9)

Structural Information

Molecular Formula

SMILES

C/C=C\[C@H]1[C@@](O1)(C)C2=CC(=O)C3=C(O2)C4=C(C=C3CC(=O)O)C(=O)C5=C(C=CC(=C5C4=O)O)O

InChI

InChI=1S/C25H18O9/c1-3-4-15-25(2,34-15)16-9-14(28)18-10(8-17(29)30)7-11-19(24(18)33-16)23(32)21-13(27)6-5-12(26)20(21)22(11)31/h3-7,9,15,26-27H,8H2,1-2H3,(H,29,30)/b4-3-/t15-,25-/m0/s1

InChIKey

MAUMGBVGKFVQCP-NAVFIMFESA-N

Compound name

2-[8,11-dihydroxy-2-[(2S,3S)-2-methyl-3-[(Z)-prop-1-enyl]oxiran-2-yl]-4,7,12-trioxonaphtho[2,3-h]chromen-5-yl]acetic 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]+	463.10238	207.1
[M+Na]+	485.08432	223.1
[M+NH4]+	480.12892	213.6
[M+K]+	501.05826	217.7
[M-H]-	461.08782	218.4
[M+Na-2H]-	483.06977	211.0
[M]+	462.09455	213.9
[M]-	462.09565	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.10238

207.1

[M+Na]+

485.08432

223.1

[M+NH4]+

480.12892

213.6

[M+K]+

501.05826

217.7

[M-H]-

461.08782

218.4

[M+Na-2H]-

483.06977

211.0

[M]+

462.09455

213.9

[M]-

462.09565

213.9

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

Sapurimycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe