PubChemLite - Gossylic iminolactone (C30H28N2O6)

Structural Information

Molecular Formula

SMILES

CC\1=CC2=C(C(=C(C3=C(OC(=C23)/C1=C\4/C(=CC5=C(C(=O)C(=O)C6=C(OC4=C56)N)C(C)C)C)N)O)O)C(C)C

InChI

InChI=1S/C30H28N2O6/c1-9(2)15-13-7-11(5)17(27-19(13)21(29(31)37-27)25(35)23(15)33)18-12(6)8-14-16(10(3)4)24(34)26(36)22-20(14)28(18)38-30(22)32/h7-10,33,35H,31-32H2,1-6H3/b18-17-

InChIKey

BKDSWLPZYVWHDF-ZCXUNETKSA-N

Compound name

(11Z)-3-amino-11-(3-amino-5,6-dihydroxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7,9-pentaen-11-ylidene)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraene-5,6-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]+	513.20204	235.4
[M+Na]+	535.18398	248.1
[M-H]-	511.18748	246.1
[M+NH4]+	530.22858	246.1
[M+K]+	551.15792	245.5
[M+H-H2O]+	495.19202	229.3
[M+HCOO]-	557.19296	250.7
[M+CH3COO]-	571.20861	244.6
[M+Na-2H]-	533.16943	230.8
[M]+	512.19421	247.7
[M]-	512.19531	247.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.20204

235.4

[M+Na]+

535.18398

248.1

[M-H]-

511.18748

246.1

[M+NH4]+

530.22858

246.1

[M+K]+

551.15792

245.5

[M+H-H2O]+

495.19202

229.3

[M+HCOO]-

557.19296

250.7

[M+CH3COO]-

571.20861

244.6

[M+Na-2H]-

533.16943

230.8

[M]+

512.19421

247.7

[M]-

512.19531

247.7

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

Gossylic iminolactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe