CID 10056208

(d-asp1)nodularin

Structural Information

Molecular Formula
C40H58N8O10
SMILES
C/C=C\1/C(=O)N[C@H](CC(=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)OC)/C)CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C40H58N8O10/c1-7-31-37(53)47-30(39(56)57)22-33(49)44-28(14-11-19-43-40(41)42)36(52)45-27(25(4)35(51)46-29(38(54)55)17-18-34(50)48(31)5)16-15-23(2)20-24(3)32(58-6)21-26-12-9-8-10-13-26/h7-10,12-13,15-16,20,24-25,27-30,32H,11,14,17-19,21-22H2,1-6H3,(H,44,49)(H,45,52)(H,46,51)(H,47,53)(H,54,55)(H,56,57)(H4,41,42,43)/b16-15+,23-20+,31-7-/t24-,25-,27-,28-,29+,30+,32-/m0/s1
InChIKey
XCXOONWZLHJQJA-RKKFSPRGSA-N
Compound name
(2Z,5R,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,13-dimethyl-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

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.43488 287.0
[M+Na]+ 833.41682 287.1
[M-H]- 809.42032 278.5
[M+NH4]+ 828.46142 283.8
[M+K]+ 849.39076 266.9
[M+H-H2O]+ 793.42486 255.5
[M+HCOO]- 855.42580 284.4
[M+CH3COO]- 869.44145 287.1
[M+Na-2H]- 831.40227 299.4
[M]+ 810.42705 299.5
[M]- 810.42815 299.5
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.