CID 462930

Diba-4 enantiomer

Structural Information

Molecular Formula
C26H32N2O6S2
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@@H]([C@@H](C)CC)C(=O)O
InChI
InChI=1S/C26H32N2O6S2/c1-5-15(3)21(25(31)32)27-23(29)17-11-7-9-13-19(17)35-36-20-14-10-8-12-18(20)24(30)28-22(26(33)34)16(4)6-2/h7-16,21-22H,5-6H2,1-4H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/t15-,16-,21-,22-/m0/s1
InChIKey
SUQDXZBTWJQATJ-QDGJQWLKSA-N
Compound name
(2S,3S)-2-[[2-[[2-[[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

532.17017 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.17745 223.0
[M+Na]+ 555.15939 219.7
[M-H]- 531.16289 223.5
[M+NH4]+ 550.20399 225.3
[M+K]+ 571.13333 215.9
[M+H-H2O]+ 515.16743 214.1
[M+HCOO]- 577.16837 224.9
[M+CH3COO]- 591.18402 247.8
[M+Na-2H]- 553.14484 215.1
[M]+ 532.16962 225.5
[M]- 532.17072 225.5
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.