PubChemLite - 119613-54-6 (C24H37N7O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CN2)CC(=O)N[C@@H](CC(=O)N)C(=O)NCCCCCNC(=O)[C@H](CCCN)N

InChI

InChI=1S/C24H37N7O4/c25-10-6-8-18(26)23(34)28-11-4-1-5-12-29-24(35)20(14-21(27)32)31-22(33)13-16-15-30-19-9-3-2-7-17(16)19/h2-3,7,9,15,18,20,30H,1,4-6,8,10-14,25-26H2,(H2,27,32)(H,28,34)(H,29,35)(H,31,33)/t18-,20-/m0/s1

InChIKey

HARVYOOSMXGZBD-ICSRJNTNSA-N

Compound name

(2S)-N-[5-[[(2S)-2,5-diaminopentanoyl]amino]pentyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]butanediamide

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]+	488.29798	214.2
[M+Na]+	510.27992	211.2
[M-H]-	486.28342	213.4
[M+NH4]+	505.32452	218.8
[M+K]+	526.25386	209.5
[M+H-H2O]+	470.28796	203.9
[M+HCOO]-	532.28890	232.8
[M+CH3COO]-	546.30455	253.8
[M+Na-2H]-	508.26537	210.1
[M]+	487.29015	210.9
[M]-	487.29125	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.29798

214.2

[M+Na]+

510.27992

211.2

[M-H]-

486.28342

213.4

[M+NH4]+

505.32452

218.8

[M+K]+

526.25386

209.5

[M+H-H2O]+

470.28796

203.9

[M+HCOO]-

532.28890

232.8

[M+CH3COO]-

546.30455

253.8

[M+Na-2H]-

508.26537

210.1

[M]+

487.29015

210.9

[M]-

487.29125

210.9

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

119613-54-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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