CID 169636

N-[3-[(2s,5s,8s)-5,8-bis[3-[acetyl(hydroxy)amino]propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-n-hydroxyacetamide

Structural Information

Molecular Formula
C27H45N9O12
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/C27H45N9O12/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/h19-21,46-48H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44)/t19-,20-,21-/m0/s1
InChIKey
ZFDAUYPBCXMSBF-ACRUOGEOSA-N
Compound name
N-[3-[(2S,5S,8S)-5,8-bis[3-[acetyl(hydroxy)amino]propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

56
Patents

687.3188 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.32608 260.2
[M+Na]+ 710.30802 256.6
[M-H]- 686.31152 247.5
[M+NH4]+ 705.35262 254.6
[M+K]+ 726.28196 238.9
[M+H-H2O]+ 670.31606 230.1
[M+HCOO]- 732.31700 255.8
[M+CH3COO]- 746.33265 259.1
[M+Na-2H]- 708.29347 266.8
[M]+ 687.31825 262.6
[M]- 687.31935 262.6
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

patents stripe