PubChemLite - 149759-96-6 (C22H38N4O3S2)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](CN[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)O)NC[C@H](CS)N

InChI

InChI=1S/C22H38N4O3S2/c1-15(2)20(24-12-17(23)14-30)13-25-19(11-16-7-5-4-6-8-16)21(27)26-18(22(28)29)9-10-31-3/h4-8,15,17-20,24-25,30H,9-14,23H2,1-3H3,(H,26,27)(H,28,29)/t17-,18+,19+,20-/m1/s1

InChIKey

QISLMXIYRQCLIR-FUMNGEBKSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic 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]+	471.24581	211.4
[M+Na]+	493.22775	206.5
[M-H]-	469.23125	208.9
[M+NH4]+	488.27235	216.4
[M+K]+	509.20169	202.2
[M+H-H2O]+	453.23579	201.6
[M+HCOO]-	515.23673	215.5
[M+CH3COO]-	529.25238	244.5
[M+Na-2H]-	491.21320	204.1
[M]+	470.23798	211.0
[M]-	470.23908	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.24581

211.4

[M+Na]+

493.22775

206.5

[M-H]-

469.23125

208.9

[M+NH4]+

488.27235

216.4

[M+K]+

509.20169

202.2

[M+H-H2O]+

453.23579

201.6

[M+HCOO]-

515.23673

215.5

[M+CH3COO]-

529.25238

244.5

[M+Na-2H]-

491.21320

204.1

[M]+

470.23798

211.0

[M]-

470.23908

211.0

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

149759-96-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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