CID 86572689

Bouvardin metabolite b

Structural Information

Molecular Formula
C39H46N6O11
SMILES
C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2[C@H](C3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)O)O)C)C)CC5=CC(=C(C=C5)O)O)C)C
InChI
InChI=1S/C39H46N6O11/c1-19-34(50)41-20(2)37(53)43(4)26(15-22-7-13-28(46)30(48)17-22)36(52)42-21(3)38(54)45(6)32-33(49)24-9-11-25(12-10-24)56-31-18-23(8-14-29(31)47)16-27(35(51)40-19)44(5)39(32)55/h7-14,17-21,26-27,32-33,46-49H,15-16H2,1-6H3,(H,40,51)(H,41,50)(H,42,52)/t19-,20+,21+,26+,27+,32+,33+/m1/s1
InChIKey
BTOAVFVQMFWGNI-URFNLJBBSA-N
Compound name
(1S,4R,7S,10S,13S,16S,17S)-10-[(3,4-dihydroxyphenyl)methyl]-17,24-dihydroxy-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

774.32245 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.32973 292.2
[M+Na]+ 797.31167 298.4
[M-H]- 773.31517 279.1
[M+NH4]+ 792.35627 288.8
[M+K]+ 813.28561 269.2
[M+H-H2O]+ 757.31971 265.2
[M+HCOO]- 819.32065 289.6
[M+CH3COO]- 833.33630 292.1
[M+Na-2H]- 795.29712 285.8
[M]+ 774.32190 298.1
[M]- 774.32300 298.1
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.