PubChemLite - Cyclo(valyl-leucyl-tryptophyl-glutamyl-alanyl) (C30H42N6O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H42N6O7/c1-16(2)12-23(35-30(43)26(17(3)4)36-27(40)18(5)31)29(42)34-24(28(41)33-20(15-37)10-11-25(38)39)13-19-14-32-22-9-7-6-8-21(19)22/h6-9,14-15,17-18,20,23-24,26,32H,1,10-13,31H2,2-5H3,(H,33,41)(H,34,42)(H,35,43)(H,36,40)(H,38,39)/t18-,20+,23-,24+,26+/m0/s1

InChIKey

DHIQQDQGWWOERP-SEHYTIIPSA-N

Compound name

(4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpent-4-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic 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]+	599.31878	233.9
[M+Na]+	621.30072	257.6
[M+NH4]+	616.34532	252.0
[M+K]+	637.27466	254.0
[M-H]-	597.30422	258.4
[M+Na-2H]-	619.28617	257.4
[M]+	598.31095	250.0
[M]-	598.31205	250.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.31878

233.9

[M+Na]+

621.30072

257.6

[M+NH4]+

616.34532

252.0

[M+K]+

637.27466

254.0

[M-H]-

597.30422

258.4

[M+Na-2H]-

619.28617

257.4

[M]+

598.31095

250.0

[M]-

598.31205

250.0

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

Cyclo(valyl-leucyl-tryptophyl-glutamyl-alanyl)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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