CID 462930

Pd159206

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]+ 533.177446 223.0
[M+Na]+ 555.159388 219.7
[M-H]- 531.162894 223.5
[M+NH4]+ 550.203993 225.3
[M+K]+ 571.133328 215.9
[M+H-H2O]+ 515.167430 214.1
[M+HCOO]- 577.168371 224.9
[M+CH3COO]- 591.184021 247.8
[M+Na-2H]- 553.144836 215.1
[M]+ 532.16962142 225.5
[M]- 532.17071858 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.