CID 385967

N,n'-bis(2,4-dinitrophenyl)-l-cystine

Structural Information

Molecular Formula
C18H16N6O12S2
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N[C@@H](CSSC[C@@H](C(=O)O)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C18H16N6O12S2/c25-17(26)13(19-11-3-1-9(21(29)30)5-15(11)23(33)34)7-37-38-8-14(18(27)28)20-12-4-2-10(22(31)32)6-16(12)24(35)36/h1-6,13-14,19-20H,7-8H2,(H,25,26)(H,27,28)/t13-,14-/m0/s1
InChIKey
UMGXLEJJKAWCHT-KBPBESRZSA-N
Compound name
(2R)-3-[[(2R)-2-carboxy-2-(2,4-dinitroanilino)ethyl]disulfanyl]-2-(2,4-dinitroanilino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

572.02673 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.03401 250.4
[M+Na]+ 595.01595 252.1
[M-H]- 571.01945 255.5
[M+NH4]+ 590.06055 256.8
[M+K]+ 610.98989 251.0
[M+H-H2O]+ 555.02399 224.7
[M+HCOO]- 617.02493 250.1
[M+CH3COO]- 631.04058 223.5
[M+Na-2H]- 593.00140 240.2
[M]+ 572.02618 233.3
[M]- 572.02728 233.3
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.