CID 176038

Brn 6025253

Structural Information

Molecular Formula
C25H35NO10
SMILES
C[C@H]1CC[C@@]2([C@]3(C[C@@]4([C@]5([C@]([C@H]([C@@]3([C@]5(C2([C@@H]1O)O4)O)O)OC(=O)C6=CC=CN6)([C@@H](C)CO)O)C)O)C)O
InChI
InChI=1S/C25H35NO10/c1-12-7-8-20(30)18(3)11-21(31)19(4)22(32,13(2)10-27)17(35-16(29)14-6-5-9-26-14)23(18,33)25(19,34)24(20,36-21)15(12)28/h5-6,9,12-13,15,17,26-28,30-34H,7-8,10-11H2,1-4H3/t12-,13-,15+,17+,18+,19-,20-,21+,22+,23+,24?,25+/m0/s1
InChIKey
KIFLYJJBQSTPLB-FDNDMGBNSA-N
Compound name
[(2R,3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-[(2S)-1-hydroxypropan-2-yl]-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.2261 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.23338 183.7
[M+Na]+ 532.21532 182.3
[M+NH4]+ 527.25992 196.0
[M+K]+ 548.18926 217.0
[M-H]- 508.21882 178.2
[M+Na-2H]- 530.20077 212.0
[M]+ 509.22555 182.3
[M]- 509.22665 182.3
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.