CID 5279567

D-[nh2-trp-asp-phe]-l-pro-d-[tyr-gly-his-gly-oh]

Structural Information

Molecular Formula
C48H55N11O12
SMILES
C1C[C@H](N(C1)C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)N)C(=O)N[C@H](CC5=CC=C(C=C5)O)C(=O)NCC(=O)N[C@H](CC6=CN=CN6)C(=O)NCC(=O)O
InChI
InChI=1S/C48H55N11O12/c49-33(19-29-22-51-34-10-5-4-9-32(29)34)43(66)56-37(21-41(62)63)46(69)58-38(18-27-7-2-1-3-8-27)48(71)59-16-6-11-39(59)47(70)57-35(17-28-12-14-31(60)15-13-28)44(67)52-24-40(61)55-36(20-30-23-50-26-54-30)45(68)53-25-42(64)65/h1-5,7-10,12-15,22-23,26,33,35-39,51,60H,6,11,16-21,24-25,49H2,(H,50,54)(H,52,67)(H,53,68)(H,55,61)(H,56,66)(H,57,70)(H,58,69)(H,62,63)(H,64,65)/t33-,35-,36-,37-,38-,39+/m1/s1
InChIKey
RRBQURFEDPJISU-SZXRNAOASA-N
Compound name
(3R)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2R)-1-[(2S)-2-[[(2R)-1-[[2-[[(2R)-1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

977.40314 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 978.41042 287.8
[M+Na]+ 1000.3924 287.8
[M-H]- 976.39586 291.2
[M+NH4]+ 995.43696 290.2
[M+K]+ 1016.3663 290.1
[M+H-H2O]+ 960.40040 260.7
[M+HCOO]- 1022.4013 289.8
[M+CH3COO]- 1036.4170 291.7
[M+Na-2H]- 998.37781 307.8
[M]+ 977.40259 327.7
[M]- 977.40369 327.7
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.