CID 5274920

Chembl162176

Structural Information

Molecular Formula
C44H68N10O15
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)CNC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(C=C1)OC)NC(=O)C
InChI
InChI=1S/C44H68N10O15/c1-20(2)15-31(44(67)68)52-41(64)30(18-34(58)59)50-40(63)29(17-32(45)56)51-42(65)35(21(3)4)54-43(66)36(22(5)6)53-38(61)24(8)47-33(57)19-46-37(60)23(7)48-39(62)28(49-25(9)55)16-26-11-13-27(69-10)14-12-26/h11-14,20-24,28-31,35-36H,15-19H2,1-10H3,(H2,45,56)(H,46,60)(H,47,57)(H,48,62)(H,49,55)(H,50,63)(H,51,65)(H,52,64)(H,53,61)(H,54,66)(H,58,59)(H,67,68)/t23-,24-,28-,29-,30-,31-,35-,36-/m0/s1
InChIKey
WGDSWLIQNOFAQT-NWIUWDKRSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

976.4866 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 977.49388 312.1
[M+Na]+ 999.47582 302.4
[M-H]- 975.47932 321.3
[M+NH4]+ 994.52042 312.7
[M+K]+ 1015.4498 299.8
[M+H-H2O]+ 959.48386 287.2
[M+HCOO]- 1021.4848 311.9
[M+CH3COO]- 1035.5005 313.3
[M+Na-2H]- 997.46127 356.7
[M]+ 976.48605 346.2
[M]- 976.48715 346.2
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.