PubChemLite - Ile-arg-trp (C23H35N7O4)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N

InChI

InChI=1S/C23H35N7O4/c1-3-13(2)19(24)21(32)29-17(9-6-10-27-23(25)26)20(31)30-18(22(33)34)11-14-12-28-16-8-5-4-7-15(14)16/h4-5,7-8,12-13,17-19,28H,3,6,9-11,24H2,1-2H3,(H,29,32)(H,30,31)(H,33,34)(H4,25,26,27)/t13-,17-,18-,19-/m0/s1

InChIKey

ZXJFURYTPZMUNY-VKOGCVSHSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic 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]+	474.28233	213.5
[M+Na]+	496.26427	210.4
[M-H]-	472.26777	213.1
[M+NH4]+	491.30887	218.5
[M+K]+	512.23821	210.4
[M+H-H2O]+	456.27231	203.8
[M+HCOO]-	518.27325	230.4
[M+CH3COO]-	532.28890	252.9
[M+Na-2H]-	494.24972	207.3
[M]+	473.27450	208.8
[M]-	473.27560	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.28233

213.5

[M+Na]+

496.26427

210.4

[M-H]-

472.26777

213.1

[M+NH4]+

491.30887

218.5

[M+K]+

512.23821

210.4

[M+H-H2O]+

456.27231

203.8

[M+HCOO]-

518.27325

230.4

[M+CH3COO]-

532.28890

252.9

[M+Na-2H]-

494.24972

207.3

[M]+

473.27450

208.8

[M]-

473.27560

208.8

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

Ile-arg-trp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe