PubChemLite - Rigin (C18H32N8O6)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)C(=O)[C@H](CCC(=O)N)NC(=O)CN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

InChI

InChI=1S/C18H32N8O6/c19-9-14(28)24-10(5-6-13(20)27)16(30)26-8-2-4-12(26)15(29)25-11(17(31)32)3-1-7-23-18(21)22/h10-12H,1-9,19H2,(H2,20,27)(H,24,28)(H,25,29)(H,31,32)(H4,21,22,23)/t10-,11-,12-/m0/s1

InChIKey

UEJYSALTSUZXFV-SRVKXCTJSA-N

Compound name

(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]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]+	457.25176	202.6
[M+Na]+	479.23370	197.9
[M-H]-	455.23720	201.7
[M+NH4]+	474.27830	201.2
[M+K]+	495.20764	200.8
[M+H-H2O]+	439.24174	192.3
[M+HCOO]-	501.24268	187.0
[M+CH3COO]-	515.25833	251.9
[M+Na-2H]-	477.21915	241.7
[M]+	456.24393	194.2
[M]-	456.24503	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.25176

202.6

[M+Na]+

479.23370

197.9

[M-H]-

455.23720

201.7

[M+NH4]+

474.27830

201.2

[M+K]+

495.20764

200.8

[M+H-H2O]+

439.24174

192.3

[M+HCOO]-

501.24268

187.0

[M+CH3COO]-

515.25833

251.9

[M+Na-2H]-

477.21915

241.7

[M]+

456.24393

194.2

[M]-

456.24503

194.2

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

Rigin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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