CID 6320477

Chembl162919

Structural Information

Molecular Formula
C36H56N8O12
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)N
InChI
InChI=1S/C36H56N8O12/c1-16(2)12-25(36(55)56)42-33(52)24(15-27(47)48)40-32(51)23(14-26(38)46)41-34(53)28(17(3)4)44-35(54)29(18(5)6)43-30(49)19(7)39-31(50)22(37)13-20-8-10-21(45)11-9-20/h8-11,16-19,22-25,28-29,45H,12-15,37H2,1-7H3,(H2,38,46)(H,39,50)(H,40,51)(H,41,53)(H,42,52)(H,43,49)(H,44,54)(H,47,48)(H,55,56)/t19-,22-,23-,24-,25-,28-,29-/m0/s1
InChIKey
PRTGCUXAAHWGNX-JEQRPEKRSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

792.4018 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.40908 277.5
[M+Na]+ 815.39102 272.0
[M-H]- 791.39452 284.8
[M+NH4]+ 810.43562 279.6
[M+K]+ 831.36496 269.1
[M+H-H2O]+ 775.39906 254.8
[M+HCOO]- 837.40000 279.7
[M+CH3COO]- 851.41565 282.1
[M+Na-2H]- 813.37647 319.5
[M]+ 792.40125 317.1
[M]- 792.40235 317.1
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.