CID 25136361

Dtxsid701334150

Structural Information

Molecular Formula
C45H59N7O8
SMILES
CC[C@@H](C)[C@H]1C(=O)N[C@H](C(=O)N(CC(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)CCC3=CC=CC=C3)C)CCC4=CC=CC=C4
InChI
InChI=1S/C45H59N7O8/c1-4-30(2)39-42(56)48-36(26-24-32-18-10-6-11-19-32)43(57)52(3)29-38(53)47-35(25-23-31-16-8-5-9-17-31)40(54)46-27-15-14-22-34(41(55)51-39)49-45(60)50-37(44(58)59)28-33-20-12-7-13-21-33/h5-13,16-21,30,34-37,39H,4,14-15,22-29H2,1-3H3,(H,46,54)(H,47,53)(H,48,56)(H,51,55)(H,58,59)(H2,49,50,60)/t30-,34-,35+,36+,37+,39+/m1/s1
InChIKey
ZGGULPKYNHMDEV-ALNUVREUSA-N
Compound name
(2S)-2-[[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-7-methyl-2,5,8,11,14-pentaoxo-3,9-bis(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

825.4425 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.44978 285.9
[M+Na]+ 848.43172 290.4
[M-H]- 824.43522 277.7
[M+NH4]+ 843.47632 284.2
[M+K]+ 864.40566 268.1
[M+H-H2O]+ 808.43976 252.3
[M+HCOO]- 870.44070 284.8
[M+CH3COO]- 884.45635 287.5
[M+Na-2H]- 846.41717 295.5
[M]+ 825.44195 304.2
[M]- 825.44305 304.2
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.