CID 45479372

Gs3g

Structural Information

Molecular Formula
C20H34N6O12S3
SMILES
C(CC(=O)NC(CSSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(NCC(=O)O)O)C(C(=O)O)N
InChI
InChI=1S/C20H34N6O12S3/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12,17,23,33H,1-8,21-22H2,(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)
InChIKey
IMZRQZICOZIGNP-UHFFFAOYSA-N
Compound name
2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]trisulfanyl]-1-(carboxymethylamino)-1-hydroxypropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

646.1397 Da
Monoisotopic Mass

-11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.14698 230.4
[M+Na]+ 669.12892 237.3
[M+NH4]+ 664.17352 235.9
[M+K]+ 685.10286 228.7
[M-H]- 645.13242 228.5
[M+Na-2H]- 667.11437 257.3
[M]+ 646.13915 234.0
[M]- 646.14025 234.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.