CID 468799

Chembl2369614

Structural Information

Molecular Formula
C26H40N4O5
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)CN(CC=C)C(=O)[C@H](CC1=CC=CC=C1)N
InChI
InChI=1S/C26H40N4O5/c1-7-14-30(25(33)20(27)15-19-12-10-9-11-13-19)16-21(31)28-23(18(5)8-2)24(32)29-22(17(3)4)26(34)35-6/h7,9-13,17-18,20,22-23H,1,8,14-16,27H2,2-6H3,(H,28,31)(H,29,32)/t18-,20-,22-,23-/m0/s1
InChIKey
NKTKWNMELWLCQE-HMNCIZAVSA-N
Compound name
methyl (2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.29987 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.30715 226.8
[M+Na]+ 511.28909 222.7
[M-H]- 487.29259 228.6
[M+NH4]+ 506.33369 228.1
[M+K]+ 527.26303 224.3
[M+H-H2O]+ 471.29713 217.2
[M+HCOO]- 533.29807 206.4
[M+CH3COO]- 547.31372 256.5
[M+Na-2H]- 509.27454 215.8
[M]+ 488.29932 227.7
[M]- 488.30042 227.7
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.