CID 90657131

3-benzyl-3,6 -bis(cysteinylglycine)- 6-(hydroxymethyl)-dkp

Structural Information

Molecular Formula
C22H30N6O9S2
SMILES
C1=CC=C(C=C1)C[C@]2(C(=O)N[C@](C(=O)N2)(CO)SC[C@@H](C(=O)NCC(=O)O)N)SC[C@@H](C(=O)NCC(=O)O)N
InChI
InChI=1S/C22H30N6O9S2/c23-13(17(34)25-7-15(30)31)9-38-21(6-12-4-2-1-3-5-12)19(36)28-22(11-29,20(37)27-21)39-10-14(24)18(35)26-8-16(32)33/h1-5,13-14,29H,6-11,23-24H2,(H,25,34)(H,26,35)(H,27,37)(H,28,36)(H,30,31)(H,32,33)/t13-,14-,21+,22+/m0/s1
InChIKey
CHBULTTUDAIWDP-HCIHMXRSSA-N
Compound name
2-[[(2R)-2-amino-3-[(2R,5R)-5-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2-benzyl-5-(hydroxymethyl)-3,6-dioxopiperazin-2-yl]sulfanylpropanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

586.15155 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.15883 209.3
[M+Na]+ 609.14077 224.6
[M+NH4]+ 604.18537 223.4
[M+K]+ 625.11471 219.9
[M-H]- 585.14427 215.9
[M+Na-2H]- 607.12622 241.4
[M]+ 586.15100 221.3
[M]- 586.15210 221.3
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.