CID 171666213

Chebi:231531

Structural Information

Molecular Formula
C17H21N5O10S
SMILES
CC1=C(C=C(C=C1SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C17H21N5O10S/c1-8-12(22(31)32)4-9(21(29)30)5-13(8)33-7-11(16(26)19-6-15(24)25)20-14(23)3-2-10(18)17(27)28/h4-5,10-11H,2-3,6-7,18H2,1H3,(H,19,26)(H,20,23)(H,24,25)(H,27,28)/t10-,11-/m0/s1
InChIKey
GZCVDUUXUHYGPT-QWRGUYRKSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-methyl-3,5-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.10092 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.10820 222.3
[M+Na]+ 510.09014 229.7
[M-H]- 486.09364 231.7
[M+NH4]+ 505.13474 229.1
[M+K]+ 526.06408 224.3
[M+H-H2O]+ 470.09818 206.5
[M+HCOO]- 532.09912 218.2
[M+CH3COO]- 546.11477 225.3
[M+Na-2H]- 508.07559 212.7
[M]+ 487.10037 206.6
[M]- 487.10147 206.6
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.