PubChemLite - Napyradiomycin b3 (C25H29BrCl2O5)

Structural Information

Molecular Formula

SMILES

CC1([C@H](CCC(=C)[C@H]1C[C@]23C(=O)C4=C(C(=CC(=C4)O)O)C(=O)[C@]2(C[C@H](C(O3)(C)C)Cl)Cl)Br)C

InChI

InChI=1S/C25H29BrCl2O5/c1-12-6-7-17(26)22(2,3)15(12)10-25-20(31)14-8-13(29)9-16(30)19(14)21(32)24(25,28)11-18(27)23(4,5)33-25/h8-9,15,17-18,29-30H,1,6-7,10-11H2,2-5H3/t15-,17+,18-,24+,25+/m1/s1

InChIKey

PVEFIGXLPBGZAX-RVRKADHMSA-N

Compound name

(3R,4aR,10aS)-10a-[[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-3,4a-dichloro-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]+	559.06484	203.7
[M+Na]+	581.04678	216.8
[M-H]-	557.05028	211.6
[M+NH4]+	576.09138	221.6
[M+K]+	597.02072	204.4
[M+H-H2O]+	541.05482	206.2
[M+HCOO]-	603.05576	200.8
[M+CH3COO]-	617.07141	241.5
[M+Na-2H]-	579.03223	205.6
[M]+	558.05701	224.2
[M]-	558.05811	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.06484

203.7

[M+Na]+

581.04678

216.8

[M-H]-

557.05028

211.6

[M+NH4]+

576.09138

221.6

[M+K]+

597.02072

204.4

[M+H-H2O]+

541.05482

206.2

[M+HCOO]-

603.05576

200.8

[M+CH3COO]-

617.07141

241.5

[M+Na-2H]-

579.03223

205.6

[M]+

558.05701

224.2

[M]-

558.05811

224.2

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

Napyradiomycin b3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe