CID 132559088

Medusamide a

Structural Information

Molecular Formula
C44H79N5O9
SMILES
CCC[C@@H]1[C@H](C(=O)N[C@@H]([C@H](C(=O)N[C@@H](C(=O)O[C@H](C(=O)O[C@@H](C(=O)N[C@@H]([C@H](C(=O)N[C@@H]([C@H](C(=O)N1)C)CCC)C)CCC)CC(C)C)C(C)C)C(C)C)C)CCC)C
InChI
InChI=1S/C44H79N5O9/c1-15-19-31-28(12)39(51)47-33(21-17-3)30(14)41(53)49-36(25(7)8)43(55)58-37(26(9)10)44(56)57-35(23-24(5)6)42(54)48-34(22-18-4)29(13)40(52)46-32(20-16-2)27(11)38(50)45-31/h24-37H,15-23H2,1-14H3,(H,45,50)(H,46,52)(H,47,51)(H,48,54)(H,49,53)/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+/m1/s1
InChIKey
ZGUPGLAEKHCUSL-WLHCDTGTSA-N
Compound name
(3S,6R,9R,10R,13R,14R,17R,18R,21R,22R,25R)-9,13,17,21-tetramethyl-25-(2-methylpropyl)-3,6-di(propan-2-yl)-10,14,18,22-tetrapropyl-1,4-dioxa-7,11,15,19,23-pentazacyclopentacosane-2,5,8,12,16,20,24-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

821.58777 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.59505 291.5
[M+Na]+ 844.57699 293.6
[M-H]- 820.58049 281.4
[M+NH4]+ 839.62159 288.1
[M+K]+ 860.55093 268.5
[M+H-H2O]+ 804.58503 266.2
[M+HCOO]- 866.58597 288.9
[M+CH3COO]- 880.60162 298.7
[M+Na-2H]- 842.56244 302.1
[M]+ 821.58722 295.2
[M]- 821.58832 295.2
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.