CID 175704

Brn 6024635

Structural Information

Molecular Formula
C25H33NO9
SMILES
C[C@H]1CC[C@@]2([C@]3(C[C@@]4([C@]5([C@]([C@H]([C@@]3([C@]5([C@]2(C1=O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O
InChI
InChI=1S/C25H33NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,17,26,29-33H,8-9,11H2,1-5H3/t13-,17+,18+,19-,20-,21+,22+,23+,24+,25+/m0/s1
InChIKey
LMLOQSQZHLCDQN-ZKCRVDDQSA-N
Compound name
[(1R,3S,6S,7R,9R,10S,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-2-oxo-11-propan-2-yl-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

491.21555 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.22283 198.4
[M+Na]+ 514.20477 206.7
[M-H]- 490.20827 197.5
[M+NH4]+ 509.24937 225.1
[M+K]+ 530.17871 202.2
[M+H-H2O]+ 474.21281 197.9
[M+HCOO]- 536.21375 195.9
[M+CH3COO]- 550.22940 204.9
[M+Na-2H]- 512.19022 222.8
[M]+ 491.21500 206.6
[M]- 491.21610 206.6
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.