CID 5278958

Chembl371993

Structural Information

Molecular Formula
C34H42N8O6
SMILES
C[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N1C)CC2=CC=C(C=C2)O)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N
InChI
InChI=1S/C34H42N8O6/c1-20-30(45)40-26(8-5-15-37-34(35)36)32(47)41-27(18-22-9-12-23-6-3-4-7-24(23)16-22)31(46)38-19-29(44)39-28(33(48)42(20)2)17-21-10-13-25(43)14-11-21/h3-4,6-7,9-14,16,20,26-28,43H,5,8,15,17-19H2,1-2H3,(H,38,46)(H,39,44)(H,40,45)(H,41,47)(H4,35,36,37)/t20-,26+,27+,28-/m1/s1
InChIKey
DOIPLWFMCRABRU-WTEOMTDASA-N
Compound name
2-[3-[(2S,5S,11R,14R)-11-[(4-hydroxyphenyl)methyl]-13,14-dimethyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

658.32275 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.33003 262.3
[M+Na]+ 681.31197 267.3
[M-H]- 657.31547 250.9
[M+NH4]+ 676.35657 260.4
[M+K]+ 697.28591 248.8
[M+H-H2O]+ 641.32001 233.9
[M+HCOO]- 703.32095 261.5
[M+CH3COO]- 717.33660 271.2
[M+Na-2H]- 679.29742 271.1
[M]+ 658.32220 276.6
[M]- 658.32330 276.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.