CID 5481005

Chembl1790646

Structural Information

Molecular Formula
C37H58N6O9
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)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C37H58N6O9/c1-12-19-43(21-28(44)41-30(23(5)13-2)33(47)42-29(22(3)4)35(49)51-11)34(48)27(20-26-17-15-14-16-18-26)40-32(46)24(6)38-31(45)25(7)39-36(50)52-37(8,9)10/h12,14-18,22-25,27,29-30H,1,13,19-21H2,2-11H3,(H,38,45)(H,39,50)(H,40,46)(H,41,44)(H,42,47)/t23-,24-,25-,27-,29-,30-/m0/s1
InChIKey
XHNTUZFAGSKWAS-VHIACYTMSA-N
Compound name
methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]pentanoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.4265 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.43378 241.7
[M+Na]+ 753.41572 262.4
[M-H]- 729.41922 266.9
[M+NH4]+ 748.46032 266.6
[M+K]+ 769.38966 260.2
[M+H-H2O]+ 713.42376 245.9
[M+HCOO]- 775.42470 218.9
[M+CH3COO]- 789.44035 303.3
[M+Na-2H]- 751.40117 298.7
[M]+ 730.42595 235.9
[M]- 730.42705 235.9
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.