CID 154699996

Ns00117712

Structural Information

Molecular Formula
C19H27N3O8S
SMILES
CC(C)(C1=CC=CC=C1)OOSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C19H27N3O8S/c1-19(2,12-6-4-3-5-7-12)29-30-31-11-14(17(26)21-10-16(24)25)22-15(23)9-8-13(20)18(27)28/h3-7,13-14H,8-11,20H2,1-2H3,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/t13-,14-/m0/s1
InChIKey
UNOPQFXKZSVJFM-KBPBESRZSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(2-phenylpropan-2-ylperoxysulfanyl)propan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.1519 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.15918 203.1
[M+Na]+ 480.14112 200.3
[M-H]- 456.14462 201.0
[M+NH4]+ 475.18572 207.7
[M+K]+ 496.11506 200.2
[M+H-H2O]+ 440.14916 194.3
[M+HCOO]- 502.15010 213.0
[M+CH3COO]- 516.16575 233.5
[M+Na-2H]- 478.12657 199.7
[M]+ 457.15135 205.5
[M]- 457.15245 205.5
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.