CID 5279555

D-[nh2-tyr-tyr-gln]-l-pro-d-[phe-asp-his-val-oh]

Structural Information

Molecular Formula
C52H65N11O14
SMILES
CC(C)[C@H](C(=O)O)NC(=O)[C@@H](CC1=CN=CN1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CCC(=O)N)NC(=O)[C@@H](CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=C(C=C5)O)N
InChI
InChI=1S/C52H65N11O14/c1-28(2)44(52(76)77)62-49(73)39(24-32-26-55-27-56-32)59-48(72)40(25-43(67)68)60-47(71)38(22-29-7-4-3-5-8-29)61-50(74)41-9-6-20-63(41)51(75)36(18-19-42(54)66)57-46(70)37(23-31-12-16-34(65)17-13-31)58-45(69)35(53)21-30-10-14-33(64)15-11-30/h3-5,7-8,10-17,26-28,35-41,44,64-65H,6,9,18-25,53H2,1-2H3,(H2,54,66)(H,55,56)(H,57,70)(H,58,69)(H,59,72)(H,60,71)(H,61,74)(H,62,73)(H,67,68)(H,76,77)/t35-,36-,37-,38-,39-,40-,41+,44-/m1/s1
InChIKey
LMWUXYRYIZBZAC-GMHJYBBRSA-N
Compound name
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1067.4712 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1068.4785 314.5
[M+Na]+ 1090.4604 310.7
[M-H]- 1066.4639 320.8
[M+NH4]+ 1085.5050 316.1
[M+K]+ 1106.4344 311.0
[M+H-H2O]+ 1050.4685 285.5
[M+HCOO]- 1112.4694 315.0
[M+CH3COO]- 1126.4851 316.3
[M+Na-2H]- 1088.4459 344.1
[M]+ 1067.4707 352.8
[M]- 1067.4717 352.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.