CID 90658657

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

Structural Information

Molecular Formula
C18H24N4O7S2
SMILES
C1=CC=C(C=C1)C[C@]2(C(=O)N[C@](C(=O)N2)(CO)SC[C@@H](C(=O)O)N)SC[C@@H](C(=O)O)N
InChI
InChI=1S/C18H24N4O7S2/c19-11(13(24)25)7-30-17(6-10-4-2-1-3-5-10)15(28)22-18(9-23,16(29)21-17)31-8-12(20)14(26)27/h1-5,11-12,23H,6-9,19-20H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)/t11-,12-,17+,18+/m0/s1
InChIKey
ZPOFJAVUXVOPNI-YDOWWZDFSA-N
Compound name
(2R)-2-amino-3-[(2R,5R)-5-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-benzyl-5-(hydroxymethyl)-3,6-dioxopiperazin-2-yl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

472.10864 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.11592 195.1
[M+Na]+ 495.09786 194.4
[M-H]- 471.10136 188.3
[M+NH4]+ 490.14246 198.8
[M+K]+ 511.07180 189.0
[M+H-H2O]+ 455.10590 190.1
[M+HCOO]- 517.10684 191.8
[M+CH3COO]- 531.12249 226.2
[M+Na-2H]- 493.08331 193.8
[M]+ 472.10809 190.5
[M]- 472.10919 190.5
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.