CID 164283

4-agtp

Structural Information

Molecular Formula
C16H22N4O7S
SMILES
C1=CC(=C(C=C1O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)N
InChI
InChI=1S/C16H22N4O7S/c17-9-2-1-8(21)5-12(9)28-7-11(15(25)19-6-14(23)24)20-13(22)4-3-10(18)16(26)27/h1-2,5,10-11,21H,3-4,6-7,17-18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t10-,11-/m0/s1
InChIKey
GWRHLCBVVARMDR-QWRGUYRKSA-N
Compound name
(2S)-2-amino-5-[[(2R)-3-(2-amino-5-hydroxyphenyl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

414.1209 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.12818 191.5
[M+Na]+ 437.11012 191.1
[M+NH4]+ 432.15472 191.2
[M+K]+ 453.08406 191.7
[M-H]- 413.11362 187.7
[M+Na-2H]- 435.09557 188.5
[M]+ 414.12035 189.4
[M]- 414.12145 189.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe