CID 118753332

Chembl3527502

Structural Information

Molecular Formula
C25H30N4O7S
SMILES
CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C
InChI
InChI=1S/C25H30N4O7S/c1-14-6-5-9-18(15(14)2)28-19-8-4-3-7-16(19)25(36)37-13-20(23(33)27-12-22(31)32)29-21(30)11-10-17(26)24(34)35/h3-9,17,20,28H,10-13,26H2,1-2H3,(H,27,33)(H,29,30)(H,31,32)(H,34,35)/t17-,20-/m0/s1
InChIKey
FOQVDZVTHVVTGS-PXNSSMCTSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(2,3-dimethylanilino)benzoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

530.18353 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.19081 224.3
[M+Na]+ 553.17275 221.5
[M-H]- 529.17625 225.6
[M+NH4]+ 548.21735 225.8
[M+K]+ 569.14669 219.8
[M+H-H2O]+ 513.18079 214.2
[M+HCOO]- 575.18173 234.9
[M+CH3COO]- 589.19738 254.1
[M+Na-2H]- 551.15820 217.2
[M]+ 530.18298 224.6
[M]- 530.18408 224.6
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.