PubChemLite - Hy-n6717 (C22H30N4O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1C(=O)N[C@H](C(=O)N(/C(=C/C2=CC=CC=C2)/C(=O)NCC(=O)N1C)C)CC(C)C

InChI

InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12+/t15-,17-/m0/s1

InChIKey

SIIRBDOFKDACOK-YQMBXKBSSA-N

Compound name

(3S,6S,12E)-12-benzylidene-1,6,7-trimethyl-3-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

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]+	415.23398	201.9
[M+Na]+	437.21592	208.3
[M-H]-	413.21942	198.8
[M+NH4]+	432.26052	203.4
[M+K]+	453.18986	202.0
[M+H-H2O]+	397.22396	195.6
[M+HCOO]-	459.22490	208.8
[M+CH3COO]-	473.24055	220.5
[M+Na-2H]-	435.20137	194.1
[M]+	414.22615	194.4
[M]-	414.22725	194.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.23398

201.9

[M+Na]+

437.21592

208.3

[M-H]-

413.21942

198.8

[M+NH4]+

432.26052

203.4

[M+K]+

453.18986

202.0

[M+H-H2O]+

397.22396

195.6

[M+HCOO]-

459.22490

208.8

[M+CH3COO]-

473.24055

220.5

[M+Na-2H]-

435.20137

194.1

[M]+

414.22615

194.4

[M]-

414.22725

194.4

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

Hy-n6717

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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