CID 129847590

Ns00117158

Structural Information

Molecular Formula
C19H24N4O10S
SMILES
C1=CC(=CC=C1CC(C(=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]
InChI
InChI=1S/C19H24N4O10S/c20-12(18(28)29)5-6-15(24)22-13(17(27)21-8-16(25)26)9-34-14(19(30)31)7-10-1-3-11(4-2-10)23(32)33/h1-4,12-14H,5-9,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)(H,30,31)/t12-,13-,14?/m0/s1
InChIKey
TUKINTUYICBBAJ-RFHHWMCGSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[1-carboxy-2-(4-nitrophenyl)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.1213 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.12858 212.9
[M+Na]+ 523.11052 221.6
[M-H]- 499.11402 221.8
[M+NH4]+ 518.15512 219.4
[M+K]+ 539.08446 214.5
[M+H-H2O]+ 483.11856 205.1
[M+HCOO]- 545.11950 204.1
[M+CH3COO]- 559.13515 232.7
[M+Na-2H]- 521.09597 203.6
[M]+ 500.12075 200.2
[M]- 500.12185 200.2
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.