CID 6320482

Chembl350125

Structural Information

Molecular Formula
C38H62N12O13
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=CN=CN1)N
InChI
InChI=1S/C38H62N12O13/c1-16(2)9-25(38(62)63)48-35(59)24(12-28(53)54)46-34(58)23(11-26(40)51)47-36(60)29(17(3)4)50-37(61)30(18(5)6)49-32(56)20(8)44-27(52)14-42-31(55)19(7)45-33(57)22(39)10-21-13-41-15-43-21/h13,15-20,22-25,29-30H,9-12,14,39H2,1-8H3,(H2,40,51)(H,41,43)(H,42,55)(H,44,52)(H,45,57)(H,46,58)(H,47,60)(H,48,59)(H,49,56)(H,50,61)(H,53,54)(H,62,63)/t19-,20-,22-,23-,24-,25-,29-,30-/m0/s1
InChIKey
GWYXFWNTBMUKDE-BYMCBNJWSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]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

894.45593 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.46321 297.4
[M+Na]+ 917.44515 287.5
[M-H]- 893.44865 302.8
[M+NH4]+ 912.48975 297.1
[M+K]+ 933.41909 288.2
[M+H-H2O]+ 877.45319 272.0
[M+HCOO]- 939.45413 296.4
[M+CH3COO]- 953.46978 298.1
[M+Na-2H]- 915.43060 334.0
[M]+ 894.45538 330.5
[M]- 894.45648 330.5
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.