CID 11721837

Cyclo[-arg-arg-nal-gly-(d-tic(7-oh))-]

Structural Information

Molecular Formula
C37H47N11O6
SMILES
C1[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N2CC3=C1C=CC(=C3)O)CC4=CC5=CC=CC=C5C=C4)CCCN=C(N)N)CCCN=C(N)N
InChI
InChI=1S/C37H47N11O6/c38-36(39)42-13-3-7-27-34(53)47-29(16-21-9-10-22-5-1-2-6-23(22)15-21)32(51)44-19-31(50)48-20-25-17-26(49)12-11-24(25)18-30(48)35(54)46-28(33(52)45-27)8-4-14-43-37(40)41/h1-2,5-6,9-12,15,17,27-30,49H,3-4,7-8,13-14,16,18-20H2,(H,44,51)(H,45,52)(H,46,54)(H,47,53)(H4,38,39,42)(H4,40,41,43)/t27-,28-,29-,30+/m0/s1
InChIKey
WMFDHONZTXJNRR-GCXHJFECSA-N
Compound name
2-[3-[(6S,9S,12S,15R)-9-[3-(diaminomethylideneamino)propyl]-20-hydroxy-6-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazatricyclo[13.8.0.017,22]tricosa-17(22),18,20-trien-12-yl]propyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

741.3711 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.37838 268.6
[M+Na]+ 764.36032 270.9
[M-H]- 740.36382 256.4
[M+NH4]+ 759.40492 266.4
[M+K]+ 780.33426 258.7
[M+H-H2O]+ 724.36836 240.7
[M+HCOO]- 786.36930 267.2
[M+CH3COO]- 800.38495 270.2
[M+Na-2H]- 762.34577 283.2
[M]+ 741.37055 287.4
[M]- 741.37165 287.4
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

No patent data available for this compound.