CID 17754003

Ns00070662

Structural Information

Molecular Formula
C18H24N4O10S
SMILES
C1=CC(=CC=C1CO[C@H](O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]
InChI
InChI=1S/C18H24N4O10S/c19-12(17(27)28)5-6-14(23)21-13(16(26)20-7-15(24)25)9-33-18(29)32-8-10-1-3-11(4-2-10)22(30)31/h1-4,12-13,18,29H,5-9,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t12-,13-,18-/m0/s1
InChIKey
QYFGPQQSJQOGEO-LXIYXOSZSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(S)-hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.1213 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.12858 214.0
[M+Na]+ 511.11052 222.0
[M-H]- 487.11402 221.4
[M+NH4]+ 506.15512 218.8
[M+K]+ 527.08446 214.2
[M+H-H2O]+ 471.11856 205.7
[M+HCOO]- 533.11950 207.3
[M+CH3COO]- 547.13515 229.8
[M+Na-2H]- 509.09597 203.9
[M]+ 488.12075 201.2
[M]- 488.12185 201.2
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.