CID 502159

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

Structural Information

Molecular Formula
C27H39N7O9S2
SMILES
CC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(=O)N)CCCCN)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O
InChI
InChI=1S/C27H39N7O9S2/c1-14(35)30-20-12-44-45-13-21(26(41)33-19(27(42)43)10-15-5-7-16(36)8-6-15)34-23(38)17(4-2-3-9-28)31-24(39)18(11-22(29)37)32-25(20)40/h5-8,17-21,36H,2-4,9-13,28H2,1H3,(H2,29,37)(H,30,35)(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43)/t17-,18-,19-,20-,21-/m0/s1
InChIKey
IVHPDLQRAYOJHQ-SXYSDOLCSA-N
Compound name
(2S)-2-[[(4R,7S,10S,13R)-13-acetamido-7-(4-aminobutyl)-10-(2-amino-2-oxoethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

669.2251 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.23238 260.3
[M+Na]+ 692.21432 264.6
[M-H]- 668.21782 254.3
[M+NH4]+ 687.25892 260.4
[M+K]+ 708.18826 249.9
[M+H-H2O]+ 652.22236 234.9
[M+HCOO]- 714.22330 261.3
[M+CH3COO]- 728.23895 266.6
[M+Na-2H]- 690.19977 278.1
[M]+ 669.22455 283.8
[M]- 669.22565 283.8
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.