CID 5278951

(2s,5s,8r,11e,15s)-15-(3-guanidinopropanoylamino)-2-(3-guanidinopropyl)-5-(2-naphthylmethyl)-3,6,16-trioxo-1,4,7-triazacyclohexadec-11-ene-8-carboxamide

Structural Information

Molecular Formula
C33H47N11O5
SMILES
C\1C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC/C=C1)C(=O)N)CC2=CC3=CC=CC=C3C=C2)CCCN=C(N)N)NC(=O)CCN=C(N)N
InChI
InChI=1S/C33H47N11O5/c34-28(46)23-10-3-1-2-4-11-24(41-27(45)15-17-40-33(37)38)29(47)43-25(12-7-16-39-32(35)36)30(48)44-26(31(49)42-23)19-20-13-14-21-8-5-6-9-22(21)18-20/h1-2,5-6,8-9,13-14,18,23-26H,3-4,7,10-12,15-17,19H2,(H2,34,46)(H,41,45)(H,42,49)(H,43,47)(H,44,48)(H4,35,36,39)(H4,37,38,40)/b2-1+/t23-,24+,25+,26+/m1/s1
InChIKey
DUEUAZXNNMLCAF-LAVZNSBMSA-N
Compound name
(2S,5S,8R,11E,15S)-15-[3-(diaminomethylideneamino)propanoylamino]-2-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-ylmethyl)-3,6,16-trioxo-1,4,7-triazacyclohexadec-11-ene-8-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

677.37616 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.38344 267.2
[M+Na]+ 700.36538 268.8
[M-H]- 676.36888 259.2
[M+NH4]+ 695.40998 266.2
[M+K]+ 716.33932 259.8
[M+H-H2O]+ 660.37342 237.7
[M+HCOO]- 722.37436 266.9
[M+CH3COO]- 736.39001 269.8
[M+Na-2H]- 698.35083 291.0
[M]+ 677.37561 291.9
[M]- 677.37671 291.9
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.