CID 102449472

Beta-d-glucosyloxydestruxin b

Structural Information

Molecular Formula
C36H61N5O13
SMILES
CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)N([C@H](C(=O)NCCC(=O)O[C@@H](C(=O)N2CCC[C@H]2C(=O)N1)CC(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)C)C(C)C)C
InChI
InChI=1S/C36H61N5O13/c1-10-19(4)25-33(50)40(9)26(18(2)3)34(51)39(8)20(5)30(47)37-14-13-24(43)52-22(32(49)41-15-11-12-21(41)31(48)38-25)16-36(6,7)54-35-29(46)28(45)27(44)23(17-42)53-35/h18-23,25-29,35,42,44-46H,10-17H2,1-9H3,(H,37,47)(H,38,48)/t19-,20-,21-,22+,23+,25-,26-,27+,28-,29+,35-/m0/s1
InChIKey
XPPQPHQJYKEZRT-LIXFPAATSA-N
Compound name
(3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-3-[2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

771.4266 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.43388 271.6
[M+Na]+ 794.41582 272.4
[M-H]- 770.41932 260.9
[M+NH4]+ 789.46042 268.0
[M+K]+ 810.38976 255.4
[M+H-H2O]+ 754.42386 249.2
[M+HCOO]- 816.42480 269.1
[M+CH3COO]- 830.44045 272.3
[M+Na-2H]- 792.40127 276.2
[M]+ 771.42605 268.9
[M]- 771.42715 268.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.