PubChemLite - Phaseolotoxin (C15H34N9O8PS)

Structural Information

Molecular Formula

SMILES

C[C@H](C(=O)N[C@H](CCCCN=C(N)N)C(=O)O)NC(=O)[C@@H](CCCNP(=O)(N)NS(=O)(=O)O)N

InChI

InChI=1S/C15H34N9O8PS/c1-9(12(25)23-11(14(27)28)6-2-3-7-20-15(17)18)22-13(26)10(16)5-4-8-21-33(19,29)24-34(30,31)32/h9-11H,2-8,16H2,1H3,(H,22,26)(H,23,25)(H,27,28)(H4,17,18,20)(H,30,31,32)(H4,19,21,24,29)/t9-,10-,11-,33?/m1/s1

InChIKey

QDAOSMKOZCCWLJ-LNIFREGASA-N

Compound name

(2R)-2-[[(2R)-2-[[(2R)-2-amino-5-[[amino-(sulfoamino)phosphoryl]amino]pentanoyl]amino]propanoyl]amino]-6-(diaminomethylideneamino)hexanoic 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]+	532.20613	208.9
[M+Na]+	554.18807	209.6
[M-H]-	530.19157	208.6
[M+NH4]+	549.23267	211.1
[M+K]+	570.16201	210.3
[M+H-H2O]+	514.19611	192.6
[M+HCOO]-	576.19705	213.0
[M+CH3COO]-	590.21270	265.4
[M+Na-2H]-	552.17352	243.3
[M]+	531.19830	235.7
[M]-	531.19940	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.20613

208.9

[M+Na]+

554.18807

209.6

[M-H]-

530.19157

208.6

[M+NH4]+

549.23267

211.1

[M+K]+

570.16201

210.3

[M+H-H2O]+

514.19611

192.6

[M+HCOO]-

576.19705

213.0

[M+CH3COO]-

590.21270

265.4

[M+Na-2H]-

552.17352

243.3

[M]+

531.19830

235.7

[M]-

531.19940

235.7

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

Phaseolotoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe