CID 164887574

Nostosin g

Structural Information

Molecular Formula
C25H33N5O6
SMILES
C1=CC(=CC=C1CC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C=O)NC(=O)[C@@H](CC2=CC=C(C=C2)O)O)O
InChI
InChI=1S/C25H33N5O6/c26-25(27)28-13-1-2-18(15-31)29-23(35)21(12-7-16-3-8-19(32)9-4-16)30-24(36)22(34)14-17-5-10-20(33)11-6-17/h3-6,8-11,15,18,21-22,32-34H,1-2,7,12-14H2,(H,29,35)(H,30,36)(H4,26,27,28)/t18-,21-,22+/m0/s1
InChIKey
XZGYPANYOCFBHU-YUXAGFNASA-N
Compound name
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

499.24307 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.25035 218.7
[M+Na]+ 522.23229 215.4
[M-H]- 498.23579 220.0
[M+NH4]+ 517.27689 220.7
[M+K]+ 538.20623 214.4
[M+H-H2O]+ 482.24033 207.9
[M+HCOO]- 544.24127 235.9
[M+CH3COO]- 558.25692 252.2
[M+Na-2H]- 520.21774 212.9
[M]+ 499.24252 214.8
[M]- 499.24362 214.8
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.