Bulgarsenine (C18H27NO5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC(=CC(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]1(C)O)C

InChI

InChI=1S/C18H27NO5/c1-11-8-12(2)18(3,22)17(21)23-10-13-4-6-19-7-5-14(16(13)19)24-15(20)9-11/h9,12-14,16,22H,4-8,10H2,1-3H3/t12-,13-,14-,16-,18-/m1/s1

InChIKey

KUYRTCOXLIWTED-BKQFBDTOSA-N

Compound name

(1R,7R,8R,12S,18R)-8-hydroxy-5,7,8-trimethyl-2,10-dioxa-15-azatricyclo[10.5.1.015,18]octadec-4-ene-3,9-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]+	338.196206	175.1
[M+Na]+	360.178148	181.9
[M-H]-	336.181654	176.8
[M+NH4]+	355.222753	189.7
[M+K]+	376.152088	181.6
[M+H-H2O]+	320.186190	175.1
[M+HCOO]-	382.187131	185.4
[M+CH3COO]-	396.202781	203.9
[M+Na-2H]-	358.163596	173.1
[M]+	337.18838142	172.4
[M]-	337.18947858	172.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

338.196206

175.1

[M+Na]+

360.178148

181.9

[M-H]-

336.181654

176.8

[M+NH4]+

355.222753

189.7

[M+K]+

376.152088

181.6

[M+H-H2O]+

320.186190

175.1

[M+HCOO]-

382.187131

185.4

[M+CH3COO]-

396.202781

203.9

[M+Na-2H]-

358.163596

173.1

[M]+

337.18838142

172.4

[M]-

337.18947858

172.4

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

Bulgarsenine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe