CID 66552367

Schembl12207934

Structural Information

Molecular Formula
C39H53N9O6
SMILES
C[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N1CCCCCCN)CC2=CC=C(C=C2)O)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N
InChI
InChI=1S/C39H53N9O6/c1-25-35(51)46-31(11-8-19-43-39(41)42)37(53)47-32(23-27-12-15-28-9-4-5-10-29(28)21-27)36(52)44-24-34(50)45-33(22-26-13-16-30(49)17-14-26)38(54)48(25)20-7-3-2-6-18-40/h4-5,9-10,12-17,21,25,31-33,49H,2-3,6-8,11,18-20,22-24,40H2,1H3,(H,44,52)(H,45,50)(H,46,51)(H,47,53)(H4,41,42,43)/t25-,31+,32+,33-/m1/s1
InChIKey
CNVHYIAVACPEJD-JMHOIKKCSA-N
Compound name
2-[3-[(2S,5S,11R,14R)-13-(6-aminohexyl)-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

2
Patents

743.41187 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.41915 277.7
[M+Na]+ 766.40109 282.3
[M-H]- 742.40459 266.1
[M+NH4]+ 761.44569 275.7
[M+K]+ 782.37503 264.9
[M+H-H2O]+ 726.40913 248.8
[M+HCOO]- 788.41007 276.4
[M+CH3COO]- 802.42572 279.3
[M+Na-2H]- 764.38654 289.0
[M]+ 743.41132 293.3
[M]- 743.41242 293.3
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