CID 66552366

Schembl12208403

Structural Information

Molecular Formula
C38H51N9O6
SMILES
C[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N1CCCCCN)CC2=CC=C(C=C2)O)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N
InChI
InChI=1S/C38H51N9O6/c1-24-34(50)45-30(10-7-18-42-38(40)41)36(52)46-31(22-26-11-14-27-8-3-4-9-28(27)20-26)35(51)43-23-33(49)44-32(21-25-12-15-29(48)16-13-25)37(53)47(24)19-6-2-5-17-39/h3-4,8-9,11-16,20,24,30-32,48H,2,5-7,10,17-19,21-23,39H2,1H3,(H,43,51)(H,44,49)(H,45,50)(H,46,52)(H4,40,41,42)/t24-,30+,31+,32-/m1/s1
InChIKey
YHMHUBZHRNDQNF-MAXMHOBESA-N
Compound name
2-[3-[(2S,5S,11R,14R)-13-(5-aminopentyl)-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

729.39624 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.40352 274.9
[M+Na]+ 752.38546 279.4
[M-H]- 728.38896 263.2
[M+NH4]+ 747.43006 272.8
[M+K]+ 768.35940 262.2
[M+H-H2O]+ 712.39350 246.0
[M+HCOO]- 774.39444 273.7
[M+CH3COO]- 788.41009 276.6
[M+Na-2H]- 750.37091 286.0
[M]+ 729.39569 290.4
[M]- 729.39679 290.4
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