CID 156581581

Odobromoamide

Structural Information

Molecular Formula
C37H59BrN4O8
SMILES
CC[C@H](C)[C@H]1C(=O)O[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1C)C(C)C)C)CCCC#CBr)C(C)C)C)C(C)C
InChI
InChI=1S/C37H59BrN4O8/c1-12-24(8)30-37(48)50-31(23(6)7)35(46)42-20-16-17-26(42)33(44)40(10)29(22(4)5)36(47)49-27(18-14-13-15-19-38)25(9)32(43)39-28(21(2)3)34(45)41(30)11/h21-31H,12-14,16-18,20H2,1-11H3,(H,39,43)/t24-,25-,26-,27+,28-,29-,30-,31-/m0/s1
InChIKey
YNTOPNDYIXSONG-AVCHBABLSA-N
Compound name
(3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-6-[(2S)-butan-2-yl]-7,12,17-trimethyl-3,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

766.3516 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.35888 250.4
[M+Na]+ 789.34082 256.3
[M-H]- 765.34432 248.0
[M+NH4]+ 784.38542 243.9
[M+K]+ 805.31476 245.9
[M+H-H2O]+ 749.34886 247.3
[M+HCOO]- 811.34980 243.4
[M+CH3COO]- 825.36545 279.5
[M+Na-2H]- 787.32627 233.4
[M]+ 766.35105 259.4
[M]- 766.35215 259.4
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.