CID 5278969

Chembl192183

Structural Information

Molecular Formula
C36H45N11O6
SMILES
C1[C@H](CN2[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C2=O)CC3=CC=C(C=C3)O)CC4=CC5=CC=CC=C5C=C4)CCCN=C(N)N)N=C(N)N
InChI
InChI=1S/C36H45N11O6/c37-35(38)41-13-3-6-26-32(51)46-27(16-21-7-10-22-4-1-2-5-23(22)14-21)31(50)42-18-30(49)44-28(15-20-8-11-25(48)12-9-20)34(53)47-19-24(43-36(39)40)17-29(47)33(52)45-26/h1-2,4-5,7-12,14,24,26-29,48H,3,6,13,15-19H2,(H,42,50)(H,44,49)(H,45,52)(H,46,51)(H4,37,38,41)(H4,39,40,43)/t24-,26+,27+,28-,29+/m1/s1
InChIKey
LJEYFXLNHZFXCI-ZHIRGERTSA-N
Compound name
2-[3-[(3R,9S,12S,15S,17R)-17-(diaminomethylideneamino)-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

2
References

0
Patents

727.3554 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.36268 267.7
[M+Na]+ 750.34462 271.0
[M-H]- 726.34812 257.2
[M+NH4]+ 745.38922 266.2
[M+K]+ 766.31856 261.8
[M+H-H2O]+ 710.35266 238.9
[M+HCOO]- 772.35360 266.9
[M+CH3COO]- 786.36925 269.9
[M+Na-2H]- 748.33007 279.6
[M]+ 727.35485 286.7
[M]- 727.35595 286.7
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.