CID 21672144

Verussurine

Structural Information

Molecular Formula
C43H61NO13
SMILES
CCC(C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)OC(=O)C)O)O
InChI
InChI=1S/C43H61NO13/c1-9-22(3)37(47)56-36-34(46)33-25(20-44-19-21(2)10-13-31(44)40(33,6)49)26-18-41-35(42(26,36)50)29(54-23(4)45)17-30-39(41,5)15-14-32(43(30,51)57-41)55-38(48)24-11-12-27(52-7)28(16-24)53-8/h11-12,16,21-22,25-26,29-36,46,49-51H,9-10,13-15,17-20H2,1-8H3/t21-,22?,25-,26-,29+,30-,31-,32-,33+,34+,35+,36-,39-,40+,41+,42-,43-/m0/s1
InChIKey
MHQPNCBMPCWYOY-BXFKSJAZSA-N
Compound name
[(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-16-acetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-(2-methylbutanoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

799.4143 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.42158 290.9
[M+Na]+ 822.40352 293.6
[M-H]- 798.40702 289.4
[M+NH4]+ 817.44812 291.8
[M+K]+ 838.37746 287.5
[M+H-H2O]+ 782.41156 278.9
[M+HCOO]- 844.41250 292.6
[M+CH3COO]- 858.42815 295.2
[M+Na-2H]- 820.38897 302.0
[M]+ 799.41375 299.6
[M]- 799.41485 299.6
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

patents stripe