CID 5278962

Chembl2180085

Structural Information

Molecular Formula
C35H45N9O6
SMILES
C1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC3=CC=CC=C3C=C2)CCCN=C(N)N)CCCN)CC4=CC=C(C=C4)O
InChI
InChI=1S/C35H45N9O6/c36-15-3-7-26-32(48)42-27(8-4-16-39-35(37)38)33(49)44-28(19-22-9-12-23-5-1-2-6-24(23)17-22)31(47)40-20-30(46)41-29(34(50)43-26)18-21-10-13-25(45)14-11-21/h1-2,5-6,9-14,17,26-29,45H,3-4,7-8,15-16,18-20,36H2,(H,40,47)(H,41,46)(H,42,48)(H,43,50)(H,44,49)(H4,37,38,39)/t26-,27-,28-,29+/m0/s1
InChIKey
ZLTWSKRUWSCNKB-XFTNXAEASA-N
Compound name
2-[3-[(2S,5S,11R,14S)-14-(3-aminopropyl)-11-[(4-hydroxyphenyl)methyl]-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

6
Patents

687.3493 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.35658 263.1
[M+Na]+ 710.33852 267.1
[M-H]- 686.34202 250.9
[M+NH4]+ 705.38312 260.9
[M+K]+ 726.31246 251.5
[M+H-H2O]+ 670.34656 234.1
[M+HCOO]- 732.34750 261.9
[M+CH3COO]- 746.36315 265.1
[M+Na-2H]- 708.32397 273.8
[M]+ 687.34875 277.8
[M]- 687.34985 277.8
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

patents stripe