CID 71714250

Cyclic-nsngnys-beta-a

Structural Information

Molecular Formula
C32H45N11O14
SMILES
C1CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CO)CC2=CC=C(C=C2)O)CC(=O)N)CC(=O)N)CO)CC(=O)N
InChI
InChI=1S/C32H45N11O14/c33-22(47)8-17-27(52)36-6-5-25(50)39-20(12-44)31(56)40-16(7-14-1-3-15(46)4-2-14)29(54)41-18(9-23(34)48)28(53)37-11-26(51)38-19(10-24(35)49)30(55)43-21(13-45)32(57)42-17/h1-4,16-21,44-46H,5-13H2,(H2,33,47)(H2,34,48)(H2,35,49)(H,36,52)(H,37,53)(H,38,51)(H,39,50)(H,40,56)(H,41,54)(H,42,57)(H,43,55)/t16-,17-,18-,19-,20-,21-/m0/s1
InChIKey
KGKPLPURVZACOG-PXQJOHHUSA-N
Compound name
2-[(3S,6S,9S,15S,18S,21S)-3,15-bis(2-amino-2-oxoethyl)-6,21-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

807.31476 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.32204 257.9
[M+Na]+ 830.30398 255.1
[M-H]- 806.30748 242.2
[M+NH4]+ 825.34858 251.4
[M+K]+ 846.27792 237.8
[M+H-H2O]+ 790.31202 225.6
[M+HCOO]- 852.31296 252.5
[M+CH3COO]- 866.32861 255.7
[M+Na-2H]- 828.28943 260.5
[M]+ 807.31421 255.0
[M]- 807.31531 255.0
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.