CID 5278965

Chembl192368

Structural Information

Molecular Formula
C37H49N11O6
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)CCCCN=C(N)N)CC4=CC=C(C=C4)O
InChI
InChI=1S/C37H49N11O6/c38-36(39)42-16-4-3-8-27-33(52)46-28(9-5-17-43-37(40)41)34(53)48-29(20-23-10-13-24-6-1-2-7-25(24)18-23)32(51)44-21-31(50)45-30(35(54)47-27)19-22-11-14-26(49)15-12-22/h1-2,6-7,10-15,18,27-30,49H,3-5,8-9,16-17,19-21H2,(H,44,51)(H,45,50)(H,46,52)(H,47,54)(H,48,53)(H4,38,39,42)(H4,40,41,43)/t27-,28-,29-,30+/m0/s1
InChIKey
MXKBENUBDBSYCW-GCXHJFECSA-N
Compound name
2-[3-[(2S,5S,11R,14S)-14-[4-(diaminomethylideneamino)butyl]-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

0
Patents

743.3867 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.39398 272.1
[M+Na]+ 766.37592 274.9
[M-H]- 742.37942 260.7
[M+NH4]+ 761.42052 270.0
[M+K]+ 782.34986 261.7
[M+H-H2O]+ 726.38396 242.6
[M+HCOO]- 788.38490 270.7
[M+CH3COO]- 802.40055 273.6
[M+Na-2H]- 764.36137 287.4
[M]+ 743.38615 290.7
[M]- 743.38725 290.7
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

No patent data available for this compound.