CID 5279574

D-[nh2-glu-his-phe]-l-pro-d-[phe-val-his-val-oh]

Structural Information

Molecular Formula
C50H66N12O11
SMILES
CC(C)[C@H](C(=O)N[C@H](CC1=CN=CN1)C(=O)N[C@H](C(C)C)C(=O)O)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CN=CN5)NC(=O)[C@@H](CCC(=O)O)N
InChI
InChI=1S/C50H66N12O11/c1-28(2)41(48(70)58-37(23-33-25-53-27-55-33)46(68)61-42(29(3)4)50(72)73)60-45(67)35(20-30-12-7-5-8-13-30)57-47(69)39-16-11-19-62(39)49(71)38(21-31-14-9-6-10-15-31)59-44(66)36(22-32-24-52-26-54-32)56-43(65)34(51)17-18-40(63)64/h5-10,12-15,24-29,34-39,41-42H,11,16-23,51H2,1-4H3,(H,52,54)(H,53,55)(H,56,65)(H,57,69)(H,58,70)(H,59,66)(H,60,67)(H,61,68)(H,63,64)(H,72,73)/t34-,35-,36-,37-,38-,39+,41-,42-/m1/s1
InChIKey
PJOCUJRQJYEYAL-ANKACUNUSA-N
Compound name
(4R)-4-amino-5-[[(2R)-1-[[(2R)-1-[(2S)-2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1010.4974 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1011.5047 299.2
[M+Na]+ 1033.4866 297.5
[M-H]- 1009.4901 303.2
[M+NH4]+ 1028.5312 301.2
[M+K]+ 1049.4606 297.1
[M+H-H2O]+ 993.49466 270.5
[M+HCOO]- 1055.4956 300.3
[M+CH3COO]- 1069.5113 301.9
[M+Na-2H]- 1031.4721 319.6
[M]+ 1010.4969 342.6
[M]- 1010.4979 342.6
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.