CID 17753973

1-hydroxy-2-s-glutathionyl-3-para-nitrophenoxy-propane

Structural Information

Molecular Formula
C19H26N4O10S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC[C@H](CO)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C19H26N4O10S/c20-14(19(29)30)5-6-16(25)22-15(18(28)21-7-17(26)27)10-34-13(8-24)9-33-12-3-1-11(2-4-12)23(31)32/h1-4,13-15,24H,5-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t13-,14-,15-/m0/s1
InChIKey
YWXHXYSGHBAIBL-KKUMJFAQSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2S)-1-hydroxy-3-(4-nitrophenoxy)propan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.13696 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.14424 217.6
[M+Na]+ 525.12618 225.4
[M-H]- 501.12968 224.6
[M+NH4]+ 520.17078 222.3
[M+K]+ 541.10012 218.0
[M+H-H2O]+ 485.13422 209.1
[M+HCOO]- 547.13516 210.4
[M+CH3COO]- 561.15081 232.6
[M+Na-2H]- 523.11163 207.0
[M]+ 502.13641 204.7
[M]- 502.13751 204.7
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.