PubChemLite - Du 1777 (C26H37N5O7)

Structural Information

Molecular Formula

SMILES

C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)C3=CN=CC=C3)C(=O)O

InChI

InChI=1S/C26H37N5O7/c27-12-4-3-8-18(29-23(34)17-7-5-13-28-15-17)24(35)30-19(10-11-22(32)33)25(36)31-20-9-2-1-6-16(20)14-21(31)26(37)38/h5,7,13,15-16,18-21H,1-4,6,8-12,14,27H2,(H,29,34)(H,30,35)(H,32,33)(H,37,38)/t16-,18-,19+,20-,21-/m0/s1

InChIKey

NDXIQTFRXMWLEQ-RQUKQETFSA-N

Compound name

(2S,3aS,7aS)-1-[(2R)-2-[[(2S)-6-amino-2-(pyridine-3-carbonylamino)hexanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic 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]+	532.27658	218.9
[M+Na]+	554.25852	217.6
[M+NH4]+	549.30312	217.7
[M+K]+	570.23246	220.9
[M-H]-	530.26202	215.7
[M+Na-2H]-	552.24397	214.9
[M]+	531.26875	216.2
[M]-	531.26985	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.27658

218.9

[M+Na]+

554.25852

217.6

[M+NH4]+

549.30312

217.7

[M+K]+

570.23246

220.9

[M-H]-

530.26202

215.7

[M+Na-2H]-

552.24397

214.9

[M]+

531.26875

216.2

[M]-

531.26985

216.2

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

Du 1777

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe