CID 5274914

Chembl434089

Structural Information

Molecular Formula
C43H67N11O14
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)NC(=O)C
InChI
InChI=1S/C43H67N11O14/c1-19(2)14-27(36(45)61)50-41(66)30(17-33(59)60)51-40(65)29(16-31(44)57)52-42(67)34(20(3)4)54-43(68)35(21(5)6)53-38(63)23(8)47-32(58)18-46-37(62)22(7)48-39(64)28(49-24(9)55)15-25-10-12-26(56)13-11-25/h10-13,19-23,27-30,34-35,56H,14-18H2,1-9H3,(H2,44,57)(H2,45,61)(H,46,62)(H,47,58)(H,48,64)(H,49,55)(H,50,66)(H,51,65)(H,52,67)(H,53,63)(H,54,68)(H,59,60)/t22-,23-,27-,28-,29-,30-,34-,35-/m0/s1
InChIKey
GWJHMBLTZWWMLS-HWGWDCSQSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-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

961.4869 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 962.49418 311.2
[M+Na]+ 984.47612 301.2
[M-H]- 960.47962 319.9
[M+NH4]+ 979.52072 311.7
[M+K]+ 1000.4501 300.1
[M+H-H2O]+ 944.48416 286.1
[M+HCOO]- 1006.4851 310.7
[M+CH3COO]- 1020.5008 312.1
[M+Na-2H]- 982.46157 356.6
[M]+ 961.48635 345.1
[M]- 961.48745 345.1
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.