CID 53355336

Veraguamide a

Structural Information

Molecular Formula
C37H59BrN4O8
SMILES
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O1)C(C)C)C)C(C)C)C)CCCC#CBr)C(C)C)C
InChI
InChI=1S/C37H59BrN4O8/c1-12-24(8)31-35(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(11)30(23(6)7)37(48)50-31/h21-31H,12-14,16-18,20H2,1-11H3,(H,39,43)/t24-,25-,26-,27+,28-,29-,30-,31-/m0/s1
InChIKey
WWYBIFCBAWCPFI-AVCHBABLSA-N
Compound name
(3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-6,9,16-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

4
References

2
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

patents stripe