CID 71458275

Spumigin j

Structural Information

Molecular Formula
C32H44N4O8
SMILES
C[C@H]1C[C@H](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)N(C)[C@H](CCCCN)C(=O)O
InChI
InChI=1S/C32H44N4O8/c1-20-17-27(31(42)35(2)26(32(43)44)5-3-4-16-33)36(19-20)30(41)25(15-10-21-6-11-23(37)12-7-21)34-29(40)28(39)18-22-8-13-24(38)14-9-22/h6-9,11-14,20,25-28,37-39H,3-5,10,15-19,33H2,1-2H3,(H,34,40)(H,43,44)/t20-,25+,26+,27-,28+/m0/s1
InChIKey
GYOYQEPTCVDBLP-FTNGLENOSA-N
Compound name
(2R)-6-amino-2-[[(2S,4S)-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]-4-methylpyrrolidine-2-carbonyl]-methylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

612.3159 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.32318 243.8
[M+Na]+ 635.30512 237.9
[M-H]- 611.30862 246.0
[M+NH4]+ 630.34972 241.5
[M+K]+ 651.27906 238.5
[M+H-H2O]+ 595.31316 234.1
[M+HCOO]- 657.31410 252.3
[M+CH3COO]- 671.32975 268.0
[M+Na-2H]- 633.29057 231.4
[M]+ 612.31535 241.6
[M]- 612.31645 241.6
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.