CID 5478834

Chembl330656

Structural Information

Molecular Formula
C35H53N9O13
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)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(C=C1)O)N
InChI
InChI=1S/C35H53N9O13/c1-15(2)27(33(54)41-22(12-24(37)46)32(53)42-23(35(56)57)13-26(48)49)44-34(55)28(16(3)4)43-30(51)18(6)39-25(47)14-38-29(50)17(5)40-31(52)21(36)11-19-7-9-20(45)10-8-19/h7-10,15-18,21-23,27-28,45H,11-14,36H2,1-6H3,(H2,37,46)(H,38,50)(H,39,47)(H,40,52)(H,41,54)(H,42,53)(H,43,51)(H,44,55)(H,48,49)(H,56,57)/t17-,18-,21-,22-,23-,27-,28-/m0/s1
InChIKey
JCFLCUZWORCGHM-LNUAFWJXSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

807.3763 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.38358 278.2
[M+Na]+ 830.36552 271.2
[M-H]- 806.36902 285.0
[M+NH4]+ 825.41012 279.5
[M+K]+ 846.33946 269.9
[M+H-H2O]+ 790.37356 255.1
[M+HCOO]- 852.37450 279.6
[M+CH3COO]- 866.39015 281.9
[M+Na-2H]- 828.35097 320.7
[M]+ 807.37575 314.4
[M]- 807.37685 314.4
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.