CID 164512142

[glu4(ome)]nod-r

Structural Information

Molecular Formula
C42H62N8O10
SMILES
CC=C1C(=O)N[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1C)C(=O)OC)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)CCCN=C(N)N)C)C(=O)O
InChI
InChI=1S/C42H62N8O10/c1-9-32-39(55)49-35(40(56)57)27(5)37(53)47-30(16-13-21-45-42(43)44)38(54)46-29(26(4)36(52)48-31(41(58)60-8)19-20-34(51)50(32)6)18-17-24(2)22-25(3)33(59-7)23-28-14-11-10-12-15-28/h9-12,14-15,17-18,22,25-27,29-31,33,35H,13,16,19-21,23H2,1-8H3,(H,46,54)(H,47,53)(H,48,52)(H,49,55)(H,56,57)(H4,43,44,45)/b18-17+,24-22+,32-9?/t25-,26-,27-,29-,30-,31+,33-,35+/m0/s1
InChIKey
SKROSHQRBBELIN-LOZONJLZSA-N
Compound name
(5R,6S,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-16-methoxycarbonyl-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

838.45886 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.46614 294.8
[M+Na]+ 861.44808 295.4
[M-H]- 837.45158 286.7
[M+NH4]+ 856.49268 291.8
[M+K]+ 877.42202 273.8
[M+H-H2O]+ 821.45612 263.6
[M+HCOO]- 883.45706 292.3
[M+CH3COO]- 897.47271 294.8
[M+Na-2H]- 859.43353 307.7
[M]+ 838.45831 308.1
[M]- 838.45941 308.1
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.