CID 3065124

106863-57-4

Structural Information

Molecular Formula
C25H33NO10
SMILES
CC(C)[C@]1([C@H]([C@]2([C@@]3(C[C@@]4([C@@]1([C@@]2(C5([C@@]3(CC[C@@]6([C@H]5O)CO6)O)O4)O)C)O)C)O)OC(=O)C7=CC=CN7)O
InChI
InChI=1S/C25H33NO10/c1-12(2)22(31)16(35-14(27)13-6-5-9-26-13)23(32)17(3)10-21(30)18(22,4)25(23,33)24(36-21)15(28)19(11-34-19)7-8-20(17,24)29/h5-6,9,12,15-16,26,28-33H,7-8,10-11H2,1-4H3/t15-,16-,17-,18+,19+,20+,21-,22-,23-,24?,25-/m1/s1
InChIKey
BLFWHBSHUQXUKD-YHCUSYILSA-N
Compound name
[(2R,3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-11-propan-2-ylspiro[15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-3,2'-oxirane]-12-yl] 1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.21045 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.21773 224.4
[M+Na]+ 530.19967 228.5
[M-H]- 506.20317 224.5
[M+NH4]+ 525.24427 226.1
[M+K]+ 546.17361 229.3
[M+H-H2O]+ 490.20771 214.0
[M+HCOO]- 552.20865 228.1
[M+CH3COO]- 566.22430 232.0
[M+Na-2H]- 528.18512 227.8
[M]+ 507.20990 225.8
[M]- 507.21100 225.8
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.