CID 146684836

Spumigin 582b

Structural Information

Molecular Formula
C30H42N6O6
SMILES
CC1CC(N(C1)C(=O)[C@H](CCC2=CC=C(C=C2)O)NC(=O)[C@@H](CC3=CC=C(C=C3)O)O)C(=O)NCCCCN=C(N)N
InChI
InChI=1S/C30H42N6O6/c1-19-16-25(27(40)33-14-2-3-15-34-30(31)32)36(18-19)29(42)24(13-8-20-4-9-22(37)10-5-20)35-28(41)26(39)17-21-6-11-23(38)12-7-21/h4-7,9-12,19,24-26,37-39H,2-3,8,13-18H2,1H3,(H,33,40)(H,35,41)(H4,31,32,34)/t19?,24-,25?,26+/m0/s1
InChIKey
NLJRMAAFNUDGBC-LMOYGDGSSA-N
Compound name
N-[4-(diaminomethylideneamino)butyl]-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]-4-methylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.3166 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.32388 237.0
[M+Na]+ 605.30582 231.9
[M-H]- 581.30932 240.4
[M+NH4]+ 600.35042 236.2
[M+K]+ 621.27976 230.7
[M+H-H2O]+ 565.31386 226.2
[M+HCOO]- 627.31480 250.7
[M+CH3COO]- 641.33045 268.1
[M+Na-2H]- 603.29127 228.0
[M]+ 582.31605 231.9
[M]- 582.31715 231.9
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.