CID 502158

Ac-lys-lys-[2-aminobutyric acid]-cys(1x)-tyr-his-cys(1x)-gln-oh

Structural Information

Molecular Formula
C44H67N13O12S2
SMILES
CCC(C(=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)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)C
InChI
InChI=1S/C44H67N13O12S2/c1-3-28(51-39(63)30(9-5-7-17-46)52-38(62)29(50-24(2)58)8-4-6-16-45)37(61)56-35-22-71-70-21-34(42(66)53-31(44(68)69)14-15-36(47)60)57-41(65)33(19-26-20-48-23-49-26)55-40(64)32(54-43(35)67)18-25-10-12-27(59)13-11-25/h10-13,20,23,28-35,59H,3-9,14-19,21-22,45-46H2,1-2H3,(H2,47,60)(H,48,49)(H,50,58)(H,51,63)(H,52,62)(H,53,66)(H,54,67)(H,55,64)(H,56,61)(H,57,65)(H,68,69)/t28?,29-,30-,31-,32-,33-,34-,35-/m0/s1
InChIKey
FSCSRWRWIMRAKV-HMINWHGKSA-N
Compound name
(2S)-2-[[(4R,7S,10S,13R)-13-[2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]butanoylamino]-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

1033.4474 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1034.4547 320.4
[M+Na]+ 1056.4366 320.0
[M-H]- 1032.4401 317.3
[M+NH4]+ 1051.4812 319.6
[M+K]+ 1072.4106 310.2
[M+H-H2O]+ 1016.4447 290.2
[M+HCOO]- 1078.4456 318.6
[M+CH3COO]- 1092.4613 319.9
[M+Na-2H]- 1054.4221 341.9
[M]+ 1033.4469 349.6
[M]- 1033.4479 349.6
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.