CID 502162

Ac-cys(1x)-phe-his-cys(1x)-gln-oh

Structural Information

Molecular Formula
C28H36N8O8S2
SMILES
CC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2=CC=CC=C2)CC3=CN=CN3)C(=O)N[C@@H](CCC(=O)N)C(=O)O
InChI
InChI=1S/C28H36N8O8S2/c1-15(37)32-21-12-45-46-13-22(27(42)33-18(28(43)44)7-8-23(29)38)36-25(40)20(10-17-11-30-14-31-17)35-24(39)19(34-26(21)41)9-16-5-3-2-4-6-16/h2-6,11,14,18-22H,7-10,12-13H2,1H3,(H2,29,38)(H,30,31)(H,32,37)(H,33,42)(H,34,41)(H,35,39)(H,36,40)(H,43,44)/t18-,19-,20-,21-,22-/m0/s1
InChIKey
XAFZNSDJNXOXIT-YFNVTMOMSA-N
Compound name
(2S)-2-[[(4R,7S,10S,13R)-13-acetamido-10-benzyl-7-(1H-imidazol-5-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-5-amino-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

676.2098 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.21708 255.9
[M+Na]+ 699.19902 261.5
[M-H]- 675.20252 248.8
[M+NH4]+ 694.24362 255.9
[M+K]+ 715.17296 246.7
[M+H-H2O]+ 659.20706 228.7
[M+HCOO]- 721.20800 256.8
[M+CH3COO]- 735.22365 260.0
[M+Na-2H]- 697.18447 263.1
[M]+ 676.20925 279.4
[M]- 676.21035 279.4
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.