PubChemLite - Bdbm9749 (C26H42N4O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H42N4O8/c1-8-9-16(19(33)22(35)27-13-17(31)32)28-21(34)18-14-10-11-15(12-14)30(18)23(36)20(25(2,3)4)29-24(37)38-26(5,6)7/h14-16,18,20H,8-13H2,1-7H3,(H,27,35)(H,28,34)(H,29,37)(H,31,32)/t14?,15?,16?,18-,20+/m0/s1

InChIKey

IGVQGPTVZUVJPW-MBIOUPLHSA-N

Compound name

2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid

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]+	539.30758	225.8
[M+Na]+	561.28952	221.7
[M-H]-	537.29302	237.4
[M+NH4]+	556.33412	237.1
[M+K]+	577.26346	224.9
[M+H-H2O]+	521.29756	221.9
[M+HCOO]-	583.29850	223.1
[M+CH3COO]-	597.31415	254.9
[M+Na-2H]-	559.27497	219.9
[M]+	538.29975	219.6
[M]-	538.30085	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.30758

225.8

[M+Na]+

561.28952

221.7

[M-H]-

537.29302

237.4

[M+NH4]+

556.33412

237.1

[M+K]+

577.26346

224.9

[M+H-H2O]+

521.29756

221.9

[M+HCOO]-

583.29850

223.1

[M+CH3COO]-

597.31415

254.9

[M+Na-2H]-

559.27497

219.9

[M]+

538.29975

219.6

[M]-

538.30085

219.6

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

Bdbm9749

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe