PubChemLite - Secomilbemycin d (C31H42O6)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@]2(C[C@H](C[C@H](O2)C/C=C(\C)/C[C@@H](C)/C=C/C=C\3/COC(=O)C4=C3C=C(C(=C4)C)O)O)O[C@@H]1C

InChI

InChI=1S/C31H42O6/c1-19(7-6-8-24-18-35-30(34)28-14-22(4)29(33)16-27(24)28)13-20(2)9-10-26-15-25(32)17-31(37-26)12-11-21(3)23(5)36-31/h6-9,14,16,19,21,23,25-26,32-33H,10-13,15,17-18H2,1-5H3/b7-6+,20-9+,24-8-/t19-,21-,23+,25-,26+,31-/m0/s1

InChIKey

IBVJSVVYWINUJP-XJZPEPCSSA-N

Compound name

(4E)-6-hydroxy-4-[(2E,4R,6E)-8-[(2R,4S,6R,8R,9S)-4-hydroxy-8,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4,6-dimethylocta-2,6-dienylidene]-7-methylisochromen-1-one

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]+	511.30541	231.2
[M+Na]+	533.28735	232.6
[M-H]-	509.29085	237.4
[M+NH4]+	528.33195	235.4
[M+K]+	549.26129	230.1
[M+H-H2O]+	493.29539	222.3
[M+HCOO]-	555.29633	232.8
[M+CH3COO]-	569.31198	245.0
[M+Na-2H]-	531.27280	224.4
[M]+	510.29758	227.4
[M]-	510.29868	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.30541

231.2

[M+Na]+

533.28735

232.6

[M-H]-

509.29085

237.4

[M+NH4]+

528.33195

235.4

[M+K]+

549.26129

230.1

[M+H-H2O]+

493.29539

222.3

[M+HCOO]-

555.29633

232.8

[M+CH3COO]-

569.31198

245.0

[M+Na-2H]-

531.27280

224.4

[M]+

510.29758

227.4

[M]-

510.29868

227.4

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

Secomilbemycin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe