PubChemLite - Kapurimycin a3 (C27H24O9)

Structural Information

Molecular Formula

SMILES

C/C=C\[C@@H]1[C@@](O1)(C)C2=CC(=O)C3=C(C=C4C=C5[C@H](CCC(=O)C5=C(C4=C3O2)O)OC(=O)C)CC(=O)O

InChI

InChI=1S/C27H24O9/c1-4-5-19-27(3,36-19)20-11-17(30)22-14(10-21(31)32)8-13-9-15-18(34-12(2)28)7-6-16(29)24(15)25(33)23(13)26(22)35-20/h4-5,8-9,11,18-19,33H,6-7,10H2,1-3H3,(H,31,32)/b5-4-/t18-,19+,27-/m0/s1

InChIKey

GMKMVBAGONGKOV-ANGZKDRVSA-N

Compound name

2-[(8S)-8-acetyloxy-12-hydroxy-2-[(2S,3R)-2-methyl-3-[(Z)-prop-1-enyl]oxiran-2-yl]-4,11-dioxo-9,10-dihydro-8H-naphtho[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]+	493.14931	212.5
[M+Na]+	515.13125	223.4
[M-H]-	491.13475	221.3
[M+NH4]+	510.17585	216.4
[M+K]+	531.10519	221.5
[M+H-H2O]+	475.13929	204.6
[M+HCOO]-	537.14023	222.4
[M+CH3COO]-	551.15588	242.7
[M+Na-2H]-	513.11670	214.0
[M]+	492.14148	224.1
[M]-	492.14258	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.14931

212.5

[M+Na]+

515.13125

223.4

[M-H]-

491.13475

221.3

[M+NH4]+

510.17585

216.4

[M+K]+

531.10519

221.5

[M+H-H2O]+

475.13929

204.6

[M+HCOO]-

537.14023

222.4

[M+CH3COO]-

551.15588

242.7

[M+Na-2H]-

513.11670

214.0

[M]+

492.14148

224.1

[M]-

492.14258

224.1

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

Kapurimycin a3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe