CID 5480856

Chembl3143749

Structural Information

Molecular Formula
C40H59N5O9
SMILES
CCC[C@H](C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCC2=CC=CC=C2)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC
InChI
InChI=1S/C40H59N5O9/c1-9-16-30(37(49)44-33(24(2)3)38(50)45-34(25(4)5)39(51)53-8)22-32(46)31(21-28-17-12-10-13-18-28)43-36(48)26(6)41-35(47)27(7)42-40(52)54-23-29-19-14-11-15-20-29/h10-15,17-20,24-27,30-34,46H,9,16,21-23H2,1-8H3,(H,41,47)(H,42,52)(H,43,48)(H,44,49)(H,45,50)/t26-,27-,30+,31-,32-,33-,34-/m0/s1
InChIKey
GIAFMJHKTOLTOT-PHWOEFBHSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-propylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

753.4313 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.43858 271.2
[M+Na]+ 776.42052 272.1
[M-H]- 752.42402 266.6
[M+NH4]+ 771.46512 267.6
[M+K]+ 792.39446 263.0
[M+H-H2O]+ 736.42856 248.8
[M+HCOO]- 798.42950 225.7
[M+CH3COO]- 812.44515 301.9
[M+Na-2H]- 774.40597 307.7
[M]+ 753.43075 316.2
[M]- 753.43185 316.2
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.