CID 11814706

Bouvardin

Structural Information

Molecular Formula
C40H48N6O10
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)OC)C)C
InChI
InChI=1S/C40H48N6O10/c1-21-35(49)42-22(2)38(52)44(4)29(18-24-8-13-27(55-7)14-9-24)37(51)43-23(3)39(53)46(6)33-34(48)26-11-15-28(16-12-26)56-32-20-25(10-17-31(32)47)19-30(36(50)41-21)45(5)40(33)54/h8-17,20-23,29-30,33-34,47-48H,18-19H2,1-7H3,(H,41,50)(H,42,49)(H,43,51)/t21-,22+,23+,29+,30+,33+,34+/m1/s1
InChIKey
TWOWSRSKGJSZHZ-YXJYTWHVSA-N
Compound name
(1S,4R,7S,10S,13S,16S,17S)-17,24-dihydroxy-10-[(4-methoxyphenyl)methyl]-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
2
Annotation Hits

24
References

7
Patents

772.3432 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.35048 296.8
[M+Na]+ 795.33242 303.0
[M-H]- 771.33592 283.8
[M+NH4]+ 790.37702 293.4
[M+K]+ 811.30636 273.1
[M+H-H2O]+ 755.34046 269.3
[M+HCOO]- 817.34140 294.1
[M+CH3COO]- 831.35705 296.5
[M+Na-2H]- 793.31787 289.9
[M]+ 772.34265 303.1
[M]- 772.34375 303.1
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

patents stripe