CID 5278955

Chembl424826

Structural Information

Molecular Formula
C35H42N8O6
SMILES
C1C[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N2C1)CC3=CC=C(C=C3)O)CC4=CC5=CC=CC=C5C=C4)CCCN=C(N)N
InChI
InChI=1S/C35H42N8O6/c36-35(37)38-15-3-7-26-32(47)42-27(19-22-9-12-23-5-1-2-6-24(23)17-22)31(46)39-20-30(45)40-28(18-21-10-13-25(44)14-11-21)34(49)43-16-4-8-29(43)33(48)41-26/h1-2,5-6,9-14,17,26-29,44H,3-4,7-8,15-16,18-20H2,(H,39,46)(H,40,45)(H,41,48)(H,42,47)(H4,36,37,38)/t26-,27-,28+,29+/m0/s1
InChIKey
RZVVSRYTCCIQJG-QUAHOIDUSA-N
Compound name
2-[3-[(3R,9S,12S,15R)-3-[(4-hydroxyphenyl)methyl]-9-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-12-yl]propyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

670.32275 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.33003 259.9
[M+Na]+ 693.31197 264.7
[M-H]- 669.31547 248.9
[M+NH4]+ 688.35657 258.2
[M+K]+ 709.28591 251.6
[M+H-H2O]+ 653.32001 231.3
[M+HCOO]- 715.32095 259.3
[M+CH3COO]- 729.33660 262.6
[M+Na-2H]- 691.29742 264.7
[M]+ 670.32220 273.2
[M]- 670.32330 273.2
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.