CID 502161

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

Structural Information

Molecular Formula
C28H36N8O9S2
SMILES
CC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2=CC=C(C=C2)O)CC3=CN=CN3)C(=O)N[C@@H](CCC(=O)N)C(=O)O
InChI
InChI=1S/C28H36N8O9S2/c1-14(37)32-21-11-46-47-12-22(27(43)33-18(28(44)45)6-7-23(29)39)36-25(41)20(9-16-10-30-13-31-16)35-24(40)19(34-26(21)42)8-15-2-4-17(38)5-3-15/h2-5,10,13,18-22,38H,6-9,11-12H2,1H3,(H2,29,39)(H,30,31)(H,32,37)(H,33,43)(H,34,42)(H,35,40)(H,36,41)(H,44,45)/t18-,19-,20-,21-,22-/m0/s1
InChIKey
GZGKGIMDEDOKKV-YFNVTMOMSA-N
Compound name
(2S)-2-[[(4R,7S,10S,13R)-13-acetamido-10-[(4-hydroxyphenyl)methyl]-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

692.20465 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.21193 257.2
[M+Na]+ 715.19387 262.5
[M-H]- 691.19737 250.0
[M+NH4]+ 710.23847 257.0
[M+K]+ 731.16781 248.0
[M+H-H2O]+ 675.20191 230.2
[M+HCOO]- 737.20285 257.9
[M+CH3COO]- 751.21850 261.1
[M+Na-2H]- 713.17932 264.7
[M]+ 692.20410 279.7
[M]- 692.20520 279.7
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.