CID 5278949

Fc341

Structural Information

Molecular Formula
C31H43N11O5
SMILES
C1/C=C/C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1NC(=O)CCN=C(N)N)CCCN=C(N)N)CC2=CC3=CC=CC=C3C=C2)C(=O)N
InChI
InChI=1S/C31H43N11O5/c32-26(44)21-8-3-4-9-22(39-25(43)13-15-38-31(35)36)27(45)41-23(10-5-14-37-30(33)34)28(46)42-24(29(47)40-21)17-18-11-12-19-6-1-2-7-20(19)16-18/h1-4,6-7,11-12,16,21-24H,5,8-10,13-15,17H2,(H2,32,44)(H,39,43)(H,40,47)(H,41,45)(H,42,46)(H4,33,34,37)(H4,35,36,38)/b4-3+/t21-,22+,23+,24+/m1/s1
InChIKey
DDFRGEJQCCTAEI-QJFQMYJOSA-N
Compound name
(2S,5S,8R,10E,13S)-13-[3-(diaminomethylideneamino)propanoylamino]-2-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-ylmethyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

649.34485 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.35213 263.7
[M+Na]+ 672.33407 265.3
[M-H]- 648.33757 255.8
[M+NH4]+ 667.37867 262.9
[M+K]+ 688.30801 256.7
[M+H-H2O]+ 632.34211 235.4
[M+HCOO]- 694.34305 263.6
[M+CH3COO]- 708.35870 266.6
[M+Na-2H]- 670.31952 287.4
[M]+ 649.34430 288.6
[M]- 649.34540 288.6
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.