CID 502157

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

Structural Information

Molecular Formula
C44H67N13O12S2
SMILES
CCC1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)CC2=CN=CN2)CC3=CC=C(C=C3)O
InChI
InChI=1S/C44H67N13O12S2/c1-3-28-37(61)54-32(18-25-10-12-27(59)13-11-25)40(64)55-33(19-26-20-48-23-49-26)41(65)57-35(43(67)53-31(44(68)69)14-15-36(47)60)22-71-70-21-34(42(66)51-28)56-39(63)30(9-5-7-17-46)52-38(62)29(50-24(2)58)8-4-6-16-45/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,51,66)(H,52,62)(H,53,67)(H,54,61)(H,55,64)(H,56,63)(H,57,65)(H,68,69)/t28?,29-,30-,31-,32-,33-,34-,35-/m0/s1
InChIKey
GUEBNOFUDOPEDS-HMINWHGKSA-N
Compound name
(2S)-2-[[(4R,7S,10S,16R)-16-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-13-ethyl-10-[(4-hydroxyphenyl)methyl]-7-(1H-imidazol-5-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-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 314.1
[M+Na]+ 1056.4366 314.7
[M-H]- 1032.4401 308.7
[M+NH4]+ 1051.4812 312.7
[M+K]+ 1072.4106 302.9
[M+H-H2O]+ 1016.4447 283.4
[M+HCOO]- 1078.4456 312.0
[M+CH3COO]- 1092.4613 313.5
[M+Na-2H]- 1054.4221 331.0
[M]+ 1033.4469 339.3
[M]- 1033.4479 339.3
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.