CID 502160

Ac-tyr-cys(1x)-lys-lys-cys(1x)-oh

Structural Information

Molecular Formula
C29H45N7O8S2
SMILES
CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCCCN)CCCCN)C(=O)O
InChI
InChI=1S/C29H45N7O8S2/c1-17(37)32-22(14-18-8-10-19(38)11-9-18)27(41)35-23-15-45-46-16-24(29(43)44)36-26(40)21(7-3-5-13-31)33-25(39)20(34-28(23)42)6-2-4-12-30/h8-11,20-24,38H,2-7,12-16,30-31H2,1H3,(H,32,37)(H,33,39)(H,34,42)(H,35,41)(H,36,40)(H,43,44)/t20-,21-,22-,23-,24-/m0/s1
InChIKey
PNGVIBZSCIJIED-LSBAASHUSA-N
Compound name
(4R,7S,10S,13R)-13-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-7,10-bis(4-aminobutyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

683.2771 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.28438 266.7
[M+Na]+ 706.26632 271.7
[M-H]- 682.26982 259.9
[M+NH4]+ 701.31092 266.7
[M+K]+ 722.24026 256.8
[M+H-H2O]+ 666.27436 241.3
[M+HCOO]- 728.27530 267.5
[M+CH3COO]- 742.29095 268.8
[M+Na-2H]- 704.25177 283.9
[M]+ 683.27655 289.2
[M]- 683.27765 289.2
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.