PubChemLite - Napyradiomycin a1 (C25H30Cl2O5)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/C[C@]12C(=O)C3=C(C(=CC(=C3)O)O)C(=O)[C@]1(C[C@H](C(O2)(C)C)Cl)Cl)/C)C

InChI

InChI=1S/C25H30Cl2O5/c1-14(2)7-6-8-15(3)9-10-25-21(30)17-11-16(28)12-18(29)20(17)22(31)24(25,27)13-19(26)23(4,5)32-25/h7,9,11-12,19,28-29H,6,8,10,13H2,1-5H3/b15-9+/t19-,24+,25+/m1/s1

InChIKey

BCPWMPCOEAOEDD-NQSCOFRMSA-N

Compound name

(3R,4aR,10aS)-3,4a-dichloro-10a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-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]+	481.15431	201.2
[M+Na]+	503.13625	210.4
[M-H]-	479.13975	203.7
[M+NH4]+	498.18085	216.8
[M+K]+	519.11019	204.3
[M+H-H2O]+	463.14429	198.9
[M+HCOO]-	525.14523	200.9
[M+CH3COO]-	539.16088	234.2
[M+Na-2H]-	501.12170	200.9
[M]+	480.14648	206.4
[M]-	480.14758	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.15431

201.2

[M+Na]+

503.13625

210.4

[M-H]-

479.13975

203.7

[M+NH4]+

498.18085

216.8

[M+K]+

519.11019

204.3

[M+H-H2O]+

463.14429

198.9

[M+HCOO]-

525.14523

200.9

[M+CH3COO]-

539.16088

234.2

[M+Na-2H]-

501.12170

200.9

[M]+

480.14648

206.4

[M]-

480.14758

206.4

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

Napyradiomycin a1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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