CID 10462730

Nostoginin bn741

Structural Information

Molecular Formula
C39H59N5O9
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)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)O)N
InChI
InChI=1S/C39H59N5O9/c1-8-10-11-12-29(40)34(47)36(49)42-32(23(3)4)37(50)44(7)33(24(5)9-2)38(51)43(6)31(22-26-15-19-28(46)20-16-26)35(48)41-30(39(52)53)21-25-13-17-27(45)18-14-25/h13-20,23-24,29-34,45-47H,8-12,21-22,40H2,1-7H3,(H,41,48)(H,42,49)(H,52,53)/t24-,29-,30-,31-,32-,33-,34-/m0/s1
InChIKey
LMTZMDMYSIVNCR-KOQODJNWSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

741.4313 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.43858 271.3
[M+Na]+ 764.42052 272.7
[M-H]- 740.42402 278.3
[M+NH4]+ 759.46512 275.5
[M+K]+ 780.39446 264.0
[M+H-H2O]+ 724.42856 249.6
[M+HCOO]- 786.42950 276.1
[M+CH3COO]- 800.44515 302.8
[M+Na-2H]- 762.40597 308.9
[M]+ 741.43075 316.7
[M]- 741.43185 316.7
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.