CID 145951877

Brintonamide a

Structural Information

Molecular Formula
C39H60N6O9
SMILES
CC[C@H](C)[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC2=CC=CC=C2)C(=O)N3CCC[C@H]3C(=O)OC)O
InChI
InChI=1S/C39H60N6O9/c1-9-25(4)33(47)38(52)44-19-13-17-28(44)34(48)40-23-32(46)42(6)30(21-24(2)3)35(49)41-26(5)36(50)43(7)31(22-27-15-11-10-12-16-27)37(51)45-20-14-18-29(45)39(53)54-8/h10-12,15-16,24-26,28-31,33,47H,9,13-14,17-23H2,1-8H3,(H,40,48)(H,41,49)/t25-,26-,28-,29-,30-,31+,33+/m0/s1
InChIKey
VTNRKBDEFHTOLI-IUEZVBNUSA-N
Compound name
methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2R,3S)-2-hydroxy-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

756.4422 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.44948 266.2
[M+Na]+ 779.43142 266.5
[M-H]- 755.43492 271.5
[M+NH4]+ 774.47602 269.2
[M+K]+ 795.40536 261.4
[M+H-H2O]+ 739.43946 243.3
[M+HCOO]- 801.44040 269.8
[M+CH3COO]- 815.45605 301.5
[M+Na-2H]- 777.41687 290.6
[M]+ 756.44165 304.6
[M]- 756.44275 304.6
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.