PubChemLite - Napyradiomycin c1 (C25H28Cl2O5)

Structural Information

Molecular Formula

SMILES

C/C/1=C\C[C@]23C(=O)C4=CC(=C(C/C(=C\CC1)/C)C(=C4C(=O)[C@]2(C[C@H](C(O3)(C)C)Cl)Cl)O)O

InChI

InChI=1S/C25H28Cl2O5/c1-13-6-5-7-14(2)10-15-17(28)11-16-19(20(15)29)22(31)24(27)12-18(26)23(3,4)32-25(24,9-8-13)21(16)30/h7-8,11,18,28-29H,5-6,9-10,12H2,1-4H3/b13-8+,14-7-/t18-,24+,25+/m1/s1

InChIKey

JBVAFOMCWIFYSA-JSXGRXQISA-N

Compound name

(1S,3E,7Z,16R,18R)-16,18-dichloro-11,22-dihydroxy-4,8,19,19-tetramethyl-20-oxatetracyclo[11.7.1.110,14.01,16]docosa-3,7,10,12,14(22)-pentaene-15,21-dione

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]+	479.13866	229.7
[M+Na]+	501.12060	233.1
[M-H]-	477.12410	213.0
[M+NH4]+	496.16520	242.4
[M+K]+	517.09454	230.8
[M+H-H2O]+	461.12864	230.1
[M+HCOO]-	523.12958	214.7
[M+CH3COO]-	537.14523	228.9
[M+Na-2H]-	499.10605	232.1
[M]+	478.13083	232.6
[M]-	478.13193	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.13866

229.7

[M+Na]+

501.12060

233.1

[M-H]-

477.12410

213.0

[M+NH4]+

496.16520

242.4

[M+K]+

517.09454

230.8

[M+H-H2O]+

461.12864

230.1

[M+HCOO]-

523.12958

214.7

[M+CH3COO]-

537.14523

228.9

[M+Na-2H]-

499.10605

232.1

[M]+

478.13083

232.6

[M]-

478.13193

232.6

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

Napyradiomycin c1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe