CID 5278950

(2s,5s,8r,11e,14s)-14-(3-guanidinopropanoylamino)-2-(3-guanidinopropyl)-5-(2-naphthylmethyl)-3,6,15-trioxo-1,4,7-triazacyclopentadec-11-ene-8-carboxamide

Structural Information

Molecular Formula
C32H45N11O5
SMILES
C\1C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C/C=C1)NC(=O)CCN=C(N)N)CCCN=C(N)N)CC2=CC3=CC=CC=C3C=C2)C(=O)N
InChI
InChI=1S/C32H45N11O5/c33-27(45)22-9-2-1-3-10-23(40-26(44)14-16-39-32(36)37)28(46)42-24(11-6-15-38-31(34)35)29(47)43-25(30(48)41-22)18-19-12-13-20-7-4-5-8-21(20)17-19/h1,3-5,7-8,12-13,17,22-25H,2,6,9-11,14-16,18H2,(H2,33,45)(H,40,44)(H,41,48)(H,42,46)(H,43,47)(H4,34,35,38)(H4,36,37,39)/b3-1+/t22-,23+,24+,25+/m1/s1
InChIKey
XUSHRSKCJWTASB-MZVWMUSRSA-N
Compound name
(2S,5S,8R,11E,14S)-14-[3-(diaminomethylideneamino)propanoylamino]-2-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-ylmethyl)-3,6,15-trioxo-1,4,7-triazacyclopentadec-11-ene-8-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

663.36053 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.36781 265.4
[M+Na]+ 686.34975 267.1
[M-H]- 662.35325 257.5
[M+NH4]+ 681.39435 264.6
[M+K]+ 702.32369 258.3
[M+H-H2O]+ 646.35779 236.5
[M+HCOO]- 708.35873 265.3
[M+CH3COO]- 722.37438 268.2
[M+Na-2H]- 684.33520 289.2
[M]+ 663.35998 290.3
[M]- 663.36108 290.3
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.