CID 66552365

Schembl12207616

Structural Information

Molecular Formula
C37H49N9O6
SMILES
C[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N1CCCCN)CC2=CC=C(C=C2)O)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N
InChI
InChI=1S/C37H49N9O6/c1-23-33(49)44-29(9-6-17-41-37(39)40)35(51)45-30(21-25-10-13-26-7-2-3-8-27(26)19-25)34(50)42-22-32(48)43-31(20-24-11-14-28(47)15-12-24)36(52)46(23)18-5-4-16-38/h2-3,7-8,10-15,19,23,29-31,47H,4-6,9,16-18,20-22,38H2,1H3,(H,42,50)(H,43,48)(H,44,49)(H,45,51)(H4,39,40,41)/t23-,29+,30+,31-/m1/s1
InChIKey
ZBBSESORANXTLH-RYSHCBBCSA-N
Compound name
2-[3-[(2S,5S,11R,14R)-13-(4-aminobutyl)-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

715.38055 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.38783 272.0
[M+Na]+ 738.36977 276.5
[M-H]- 714.37327 260.4
[M+NH4]+ 733.41437 270.0
[M+K]+ 754.34371 259.5
[M+H-H2O]+ 698.37781 243.2
[M+HCOO]- 760.37875 270.9
[M+CH3COO]- 774.39440 273.9
[M+Na-2H]- 736.35522 283.1
[M]+ 715.38000 287.5
[M]- 715.38110 287.5
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