PubChemLite - Bdbm9746 (C24H40N4O6)

Structural Information

Molecular Formula

SMILES

CCCC(C(=O)C(=O)N)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C

InChI

InChI=1S/C24H40N4O6/c1-8-9-15(17(29)19(25)30)26-20(31)16-13-10-11-14(12-13)28(16)21(32)18(23(2,3)4)27-22(33)34-24(5,6)7/h13-16,18H,8-12H2,1-7H3,(H2,25,30)(H,26,31)(H,27,33)/t13?,14?,15?,16-,18+/m0/s1

InChIKey

FAQHGIFJDSUBTD-UBICHJKXSA-N

Compound name

tert-butyl N-[(2S)-1-[(3S)-3-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

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]+	481.30208	216.8
[M+Na]+	503.28402	214.6
[M-H]-	479.28752	216.4
[M+NH4]+	498.32862	226.6
[M+K]+	519.25796	216.4
[M+H-H2O]+	463.29206	212.5
[M+HCOO]-	525.29300	226.3
[M+CH3COO]-	539.30865	247.0
[M+Na-2H]-	501.26947	210.7
[M]+	480.29425	217.3
[M]-	480.29535	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.30208

216.8

[M+Na]+

503.28402

214.6

[M-H]-

479.28752

216.4

[M+NH4]+

498.32862

226.6

[M+K]+

519.25796

216.4

[M+H-H2O]+

463.29206

212.5

[M+HCOO]-

525.29300

226.3

[M+CH3COO]-

539.30865

247.0

[M+Na-2H]-

501.26947

210.7

[M]+

480.29425

217.3

[M]-

480.29535

217.3

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

Bdbm9746

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe