CID 10010259

Chembl2029613

Structural Information

Molecular Formula
C37H49N11O6
SMILES
CN1[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C1=O)CC2=CC=C(C=C2)O)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)CCCN=C(N)N
InChI
InChI=1S/C37H49N11O6/c1-48-30(9-5-17-43-37(40)41)34(53)46-27(8-4-16-42-36(38)39)33(52)47-28(20-23-10-13-24-6-2-3-7-25(24)18-23)32(51)44-21-31(50)45-29(35(48)54)19-22-11-14-26(49)15-12-22/h2-3,6-7,10-15,18,27-30,49H,4-5,8-9,16-17,19-21H2,1H3,(H,44,51)(H,45,50)(H,46,53)(H,47,52)(H4,38,39,42)(H4,40,41,43)/t27-,28-,29+,30-/m0/s1
InChIKey
FZOZRYUHOMFSGD-ZXYZSCNASA-N
Compound name
2-[3-[(2S,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(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

4
References

30
Patents

743.3867 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.39398 275.9
[M+Na]+ 766.37592 279.1
[M-H]- 742.37942 264.8
[M+NH4]+ 761.42052 274.0
[M+K]+ 782.34986 264.7
[M+H-H2O]+ 726.38396 246.7
[M+HCOO]- 788.38490 274.6
[M+CH3COO]- 802.40055 277.4
[M+Na-2H]- 764.36137 291.3
[M]+ 743.38615 295.2
[M]- 743.38725 295.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe