PubChemLite - 26982-20-7 (C18H38N12O4)

Structural Information

Molecular Formula

SMILES

C(C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)CN=C(N)N

InChI

InChI=1S/C18H38N12O4/c19-10(4-1-7-26-16(20)21)13(31)29-11(5-2-8-27-17(22)23)14(32)30-12(15(33)34)6-3-9-28-18(24)25/h10-12H,1-9,19H2,(H,29,31)(H,30,32)(H,33,34)(H4,20,21,26)(H4,22,23,27)(H4,24,25,28)/t10-,11-,12-/m0/s1

InChIKey

XPSGESXVBSQZPL-SRVKXCTJSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic 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]+	487.32118	219.1
[M+Na]+	509.30312	216.6
[M-H]-	485.30662	217.3
[M+NH4]+	504.34772	220.8
[M+K]+	525.27706	222.4
[M+H-H2O]+	469.31116	201.8
[M+HCOO]-	531.31210	222.1
[M+CH3COO]-	545.32775	275.8
[M+Na-2H]-	507.28857	260.6
[M]+	486.31335	254.2
[M]-	486.31445	254.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.32118

219.1

[M+Na]+

509.30312

216.6

[M-H]-

485.30662

217.3

[M+NH4]+

504.34772

220.8

[M+K]+

525.27706

222.4

[M+H-H2O]+

469.31116

201.8

[M+HCOO]-

531.31210

222.1

[M+CH3COO]-

545.32775

275.8

[M+Na-2H]-

507.28857

260.6

[M]+

486.31335

254.2

[M]-

486.31445

254.2

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

26982-20-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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