58752-78-6 (C29H38N2O2)

Structural Information

Molecular Formula

SMILES

CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OC6CC(CC(C6)(C)C)C

InChI

InChI=1S/C29H38N2O2/c1-5-29-12-8-13-30-14-11-22-21-9-6-7-10-23(21)31(25(22)26(29)30)24(18-29)27(32)33-20-15-19(2)16-28(3,4)17-20/h6-7,9-10,18-20,26H,5,8,11-17H2,1-4H3/t19?,20?,26-,29+/m1/s1

InChIKey

ORFKZWSZCBEJMO-DJGFURIKSA-N

Compound name

(3,3,5-trimethylcyclohexyl) (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-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]+	447.300606	214.0
[M+Na]+	469.282548	218.5
[M-H]-	445.286054	217.6
[M+NH4]+	464.327153	229.6
[M+K]+	485.256488	211.2
[M+H-H2O]+	429.290590	200.8
[M+HCOO]-	491.291531	218.6
[M+CH3COO]-	505.307181	219.5
[M+Na-2H]-	467.267996	211.8
[M]+	446.29278142	211.7
[M]-	446.29387858	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.300606

214.0

[M+Na]+

469.282548

218.5

[M-H]-

445.286054

217.6

[M+NH4]+

464.327153

229.6

[M+K]+

485.256488

211.2

[M+H-H2O]+

429.290590

200.8

[M+HCOO]-

491.291531

218.6

[M+CH3COO]-

505.307181

219.5

[M+Na-2H]-

467.267996

211.8

[M]+

446.29278142

211.7

[M]-

446.29387858

211.7

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

58752-78-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe