CID 66552428

Cpcr4.3

Structural Information

Molecular Formula
C40H55N11O6
SMILES
C[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N1CCCCCCN=C(N)N)CC2=CC=C(C=C2)O)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N
InChI
InChI=1S/C40H55N11O6/c1-25-35(54)49-31(11-8-19-46-40(43)44)37(56)50-32(23-27-12-15-28-9-4-5-10-29(28)21-27)36(55)47-24-34(53)48-33(22-26-13-16-30(52)17-14-26)38(57)51(25)20-7-3-2-6-18-45-39(41)42/h4-5,9-10,12-17,21,25,31-33,52H,2-3,6-8,11,18-20,22-24H2,1H3,(H,47,55)(H,48,53)(H,49,54)(H,50,56)(H4,41,42,45)(H4,43,44,46)/t25-,31+,32+,33-/m1/s1
InChIKey
JPGQIWFPVMCFHK-JMHOIKKCSA-N
Compound name
2-[3-[(2S,5S,11R,14R)-13-[6-(diaminomethylideneamino)hexyl]-11-[(4-hydroxyphenyl)methyl]-14-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

0
References

3
Patents

785.43365 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.44093 284.3
[M+Na]+ 808.42287 287.6
[M-H]- 784.42637 273.3
[M+NH4]+ 803.46747 282.4
[M+K]+ 824.39681 272.8
[M+H-H2O]+ 768.43091 254.9
[M+HCOO]- 830.43185 282.8
[M+CH3COO]- 844.44750 285.5
[M+Na-2H]- 806.40832 300.0
[M]+ 785.43310 303.7
[M]- 785.43420 303.7
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

patents stripe