CID 6320476

Chembl165060

Structural Information

Molecular Formula
C41H65N11O13
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)N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(C=C1)O)N
InChI
InChI=1S/C41H65N11O13/c1-18(2)13-26(34(44)58)48-39(63)28(16-31(56)57)49-38(62)27(15-29(43)54)50-40(64)32(19(3)4)52-41(65)33(20(5)6)51-36(60)22(8)46-30(55)17-45-35(59)21(7)47-37(61)25(42)14-23-9-11-24(53)12-10-23/h9-12,18-22,25-28,32-33,53H,13-17,42H2,1-8H3,(H2,43,54)(H2,44,58)(H,45,59)(H,46,55)(H,47,61)(H,48,63)(H,49,62)(H,50,64)(H,51,60)(H,52,65)(H,56,57)/t21-,22-,25-,26-,27-,28-,32-,33-/m0/s1
InChIKey
MTECEAKQYQWUJQ-CEDRMGBBSA-N
Compound name
(3S)-3-[[(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]-4-[[(2S)-1-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

919.4763 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 920.48358 304.1
[M+Na]+ 942.46552 295.0
[M-H]- 918.46902 312.2
[M+NH4]+ 937.51012 304.9
[M+K]+ 958.43946 294.5
[M+H-H2O]+ 902.47356 279.5
[M+HCOO]- 964.47450 304.1
[M+CH3COO]- 978.49015 305.6
[M+Na-2H]- 940.45097 349.5
[M]+ 919.47575 339.5
[M]- 919.47685 339.5
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.