CID 3013473

Nh2-his-leu-glu-his-leu-leu-phe-cooh

Structural Information

Molecular Formula
C44H65N11O10
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)[C@H](CC3=CN=CN3)N
InChI
InChI=1S/C44H65N11O10/c1-24(2)14-32(51-38(58)30(45)18-28-20-46-22-48-28)40(60)50-31(12-13-37(56)57)39(59)54-35(19-29-21-47-23-49-29)43(63)53-33(15-25(3)4)41(61)52-34(16-26(5)6)42(62)55-36(44(64)65)17-27-10-8-7-9-11-27/h7-11,20-26,30-36H,12-19,45H2,1-6H3,(H,46,48)(H,47,49)(H,50,60)(H,51,58)(H,52,61)(H,53,63)(H,54,59)(H,55,62)(H,56,57)(H,64,65)/t30-,31-,32-,33-,34-,35-,36-/m0/s1
InChIKey
DWQAZFUCQCGNIB-QJCLFNHPSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-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

1
References

0
Patents

907.4916 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.49888 294.7
[M+Na]+ 930.48082 291.9
[M-H]- 906.48432 298.2
[M+NH4]+ 925.52542 296.3
[M+K]+ 946.45476 289.4
[M+H-H2O]+ 890.48886 267.6
[M+HCOO]- 952.48980 295.7
[M+CH3COO]- 966.50545 297.6
[M+Na-2H]- 928.46627 319.0
[M]+ 907.49105 337.5
[M]- 907.49215 337.5
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.