CID 486577

Chembl315169

Structural Information

Molecular Formula
C41H50N6O14
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)N
InChI
InChI=1S/C41H50N6O14/c1-21(2)15-29(44-39(58)31(19-34(51)52)43-36(55)28(42)16-22-3-9-25(48)10-4-22)37(56)46-32(20-35(53)54)40(59)45-30(17-23-5-11-26(49)12-6-23)38(57)47-33(41(60)61)18-24-7-13-27(50)14-8-24/h3-14,21,28-33,48-50H,15-20,42H2,1-2H3,(H,43,55)(H,44,58)(H,45,59)(H,46,56)(H,47,57)(H,51,52)(H,53,54)(H,60,61)/t28-,29-,30-,31-,32-,33-/m0/s1
InChIKey
ZZQTWRZCOVRIHS-FSJACQRISA-N
Compound name
(3S)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

850.3385 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.34578 281.4
[M+Na]+ 873.32772 279.7
[M-H]- 849.33122 288.4
[M+NH4]+ 868.37232 284.2
[M+K]+ 889.30166 274.8
[M+H-H2O]+ 833.33576 257.3
[M+HCOO]- 895.33670 284.5
[M+CH3COO]- 909.35235 286.9
[M+Na-2H]- 871.31317 319.0
[M]+ 850.33795 319.7
[M]- 850.33905 319.7
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.