CID 146682034

Nostoginin bn578

Structural Information

Molecular Formula
C30H50N4O7
SMILES
CCCCC[C@H]([C@H](C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N(C)[C@H](CC1=CC=C(C=C1)O)C(=O)O)O)N
InChI
InChI=1S/C30H50N4O7/c1-8-10-11-12-22(31)26(36)27(37)32-24(18(3)4)28(38)34(7)25(19(5)9-2)29(39)33(6)23(30(40)41)17-20-13-15-21(35)16-14-20/h13-16,18-19,22-26,35-36H,8-12,17,31H2,1-7H3,(H,32,37)(H,40,41)/t19-,22-,23-,24-,25-,26-/m1/s1
InChIKey
UDNHSOSLMVFALQ-GDBHKVHBSA-N
Compound name
(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R,3R)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.3679 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.37518 224.4
[M+Na]+ 601.35712 240.5
[M-H]- 577.36062 238.5
[M+NH4]+ 596.40172 239.4
[M+K]+ 617.33106 236.9
[M+H-H2O]+ 561.36516 228.3
[M+HCOO]- 623.36610 204.3
[M+CH3COO]- 637.38175 273.1
[M+Na-2H]- 599.34257 218.7
[M]+ 578.36735 215.9
[M]- 578.36845 215.9
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.