CID 121489512

G884ec9x73

Structural Information

Molecular Formula
C27H42N9O12
SMILES
CC(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N1)CCCN(C(=O)C)[O-])CCCN(C(=O)C)[O-])[O-]
InChI
InChI=1S/C27H42N9O12/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39/h19-21H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44)/q-3/t19-,20-,21-/m0/s1
InChIKey
GNGZPAKHDVFMFC-ACRUOGEOSA-N
Compound name
N-[3-[(2S,5S,8S)-5,8-bis[3-[acetyl(oxido)amino]propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-oxidoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

381
References

0
Patents

684.2953 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.30258 253.8
[M+Na]+ 707.28452 247.4
[M-H]- 683.28802 248.1
[M+NH4]+ 702.32912 249.7
[M+K]+ 723.25846 233.5
[M+H-H2O]+ 667.29256 227.1
[M+HCOO]- 729.29350 251.1
[M+CH3COO]- 743.30915 260.0
[M+Na-2H]- 705.26997 276.3
[M]+ 684.29475 257.9
[M]- 684.29585 257.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.