PubChemLite - 64130-39-8 (C31H39N3O6)

Structural Information

Molecular Formula

SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)OCC4C(C5C(O4)N6C=CC(=N)N=C6O5)OC(=O)C78CC9CC(C7)CC(C9)C8

InChI

InChI=1S/C31H39N3O6/c32-23-1-2-34-26-25(40-29(34)33-23)24(39-28(36)31-12-19-6-20(13-31)8-21(7-19)14-31)22(38-26)15-37-27(35)30-9-16-3-17(10-30)5-18(4-16)11-30/h1-2,16-22,24-26,32H,3-15H2

InChIKey

HEHNEVFRDKTRLS-UHFFFAOYSA-N

Compound name

[5-(adamantane-1-carbonyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl adamantane-1-carboxylate

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]+	550.29118	166.4
[M+Na]+	572.27312	155.8
[M-H]-	548.27662	157.4
[M+NH4]+	567.31772	177.8
[M+K]+	588.24706	153.8
[M+H-H2O]+	532.28116	149.5
[M+HCOO]-	594.28210	148.5
[M+CH3COO]-	608.29775	164.2
[M+Na-2H]-	570.25857	167.9
[M]+	549.28335	164.2
[M]-	549.28445	164.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.29118

166.4

[M+Na]+

572.27312

155.8

[M-H]-

548.27662

157.4

[M+NH4]+

567.31772

177.8

[M+K]+

588.24706

153.8

[M+H-H2O]+

532.28116

149.5

[M+HCOO]-

594.28210

148.5

[M+CH3COO]-

608.29775

164.2

[M+Na-2H]-

570.25857

167.9

[M]+

549.28335

164.2

[M]-

549.28445

164.2

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

64130-39-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe