CID 155802275

[dmadda3]nod-r

Structural Information

Molecular Formula
C40H58N8O10
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)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)O)/C)CCCN=C(N)N)C)C(=O)O
InChI
InChI=1S/C40H58N8O10/c1-7-30-37(54)47-33(39(57)58)25(5)35(52)45-28(14-11-19-43-40(41)42)36(53)44-27(24(4)34(51)46-29(38(55)56)17-18-32(50)48(30)6)16-15-22(2)20-23(3)31(49)21-26-12-9-8-10-13-26/h7-10,12-13,15-16,20,23-25,27-29,31,33,49H,11,14,17-19,21H2,1-6H3,(H,44,53)(H,45,52)(H,46,51)(H,47,54)(H,55,56)(H,57,58)(H4,41,42,43)/b16-15+,22-20+,30-7?/t23-,24-,25-,27-,28-,29+,31-,33+/m0/s1
InChIKey
PUTRVMDQKQUTHJ-GMRZDQMLSA-N
Compound name
(5R,6S,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

810.4276 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.43488 286.3
[M+Na]+ 833.41682 286.5
[M-H]- 809.42032 277.8
[M+NH4]+ 828.46142 283.2
[M+K]+ 849.39076 266.6
[M+H-H2O]+ 793.42486 255.1
[M+HCOO]- 855.42580 283.7
[M+CH3COO]- 869.44145 286.4
[M+Na-2H]- 831.40227 299.3
[M]+ 810.42705 298.8
[M]- 810.42815 298.8
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.