CID 5278952

Fc351

Structural Information

Molecular Formula
C39H51N11O6
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)NCCC4=CC=C(C=C4)O
InChI
InChI=1S/C39H51N11O6/c40-38(41)45-19-5-10-31-36(55)50-32(23-25-11-14-26-6-1-2-7-27(26)22-25)37(56)48-29(34(53)44-20-17-24-12-15-28(51)16-13-24)8-3-4-9-30(35(54)49-31)47-33(52)18-21-46-39(42)43/h1-4,6-7,11-16,22,29-32,51H,5,8-10,17-21,23H2,(H,44,53)(H,47,52)(H,48,56)(H,49,54)(H,50,55)(H4,40,41,45)(H4,42,43,46)/b4-3+/t29-,30+,31+,32+/m1/s1
InChIKey
GXMNBZLCXQFXET-LKQZZOJRSA-N
Compound name
(2S,5S,8R,10E,13S)-13-[3-(diaminomethylideneamino)propanoylamino]-2-[3-(diaminomethylideneamino)propyl]-N-[2-(4-hydroxyphenyl)ethyl]-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

769.4024 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.40968 281.7
[M+Na]+ 792.39162 284.5
[M-H]- 768.39512 275.2
[M+NH4]+ 787.43622 281.5
[M+K]+ 808.36556 274.5
[M+H-H2O]+ 752.39966 252.2
[M+HCOO]- 814.40060 281.8
[M+CH3COO]- 828.41625 284.4
[M+Na-2H]- 790.37707 306.5
[M]+ 769.40185 309.3
[M]- 769.40295 309.3
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.