CID 5278964

Chembl193217

Structural Information

Molecular Formula
C35H45N11O6
SMILES
C1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC3=CC=CC=C3C=C2)CCCN=C(N)N)CCN=C(N)N)CC4=CC=C(C=C4)O
InChI
InChI=1S/C35H45N11O6/c36-34(37)40-14-3-6-25-31(50)46-27(18-21-7-10-22-4-1-2-5-23(22)16-21)30(49)42-19-29(48)43-28(17-20-8-11-24(47)12-9-20)33(52)45-26(32(51)44-25)13-15-41-35(38)39/h1-2,4-5,7-12,16,25-28,47H,3,6,13-15,17-19H2,(H,42,49)(H,43,48)(H,44,51)(H,45,52)(H,46,50)(H4,36,37,40)(H4,38,39,41)/t25-,26-,27-,28+/m0/s1
InChIKey
XYNJMRDMTUJTTG-LAJGZZDBSA-N
Compound name
2-[3-[(2S,5S,11R,14S)-14-[2-(diaminomethylideneamino)ethyl]-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

715.3554 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.36268 266.4
[M+Na]+ 738.34462 269.2
[M-H]- 714.34812 254.9
[M+NH4]+ 733.38922 264.4
[M+K]+ 754.31856 256.2
[M+H-H2O]+ 698.35266 237.1
[M+HCOO]- 760.35360 265.2
[M+CH3COO]- 774.36925 268.2
[M+Na-2H]- 736.33007 281.5
[M]+ 715.35485 285.0
[M]- 715.35595 285.0
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.