CID 154699713

Ns00117454

Structural Information

Molecular Formula
C18H24N4O8S
SMILES
C1CNC2=C(C(=C(C=C21)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
InChI
InChI=1S/C18H24N4O8S/c19-9(18(29)30)1-2-12(24)22-10(17(28)21-6-13(25)26)7-31-16-14-8(3-4-20-14)5-11(23)15(16)27/h5,9-10,20,23,27H,1-4,6-7,19H2,(H,21,28)(H,22,24)(H,25,26)(H,29,30)
InChIKey
JOVSHRUXLSHZEU-UHFFFAOYSA-N
Compound name
2-amino-5-[[1-(carboxymethylamino)-3-[(5,6-dihydroxy-2,3-dihydro-1H-indol-7-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.13147 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.13875 198.2
[M+Na]+ 479.12069 196.4
[M+NH4]+ 474.16529 197.0
[M+K]+ 495.09463 199.8
[M-H]- 455.12419 192.2
[M+Na-2H]- 477.10614 192.7
[M]+ 456.13092 195.1
[M]- 456.13202 195.1
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

No patent data available for this compound.