CID 169451237

Chebi:155856

Structural Information

Molecular Formula
C30H43NO5
SMILES
CC[C@@H]1C[C@@]2(C=C([C@@H](C[C@@]23C(=O)C(=C([C@]4([C@@H]5CCC[C@@H]([C@H]5C=C[C@H]4C[C@H]1O)O)C)O)C(=O)N3)C)C)C
InChI
InChI=1S/C30H43NO5/c1-6-18-15-28(4)13-16(2)17(3)14-30(28)26(35)24(27(36)31-30)25(34)29(5)19(12-23(18)33)10-11-20-21(29)8-7-9-22(20)32/h10-11,13,17-23,32-34H,6-9,12,14-15H2,1-5H3,(H,31,36)/t17-,18-,19+,20+,21-,22+,23-,28+,29-,30-/m1/s1
InChIKey
NINHBZILGZWTQT-XEYQCMGESA-N
Compound name
(1S,3R,6R,8R,9R,11R,14S,15S,19R,20R)-8-ethyl-9,15,21-trihydroxy-3,4,6,20-tetramethyl-24-azapentacyclo[20.2.1.01,6.011,20.014,19]pentacosa-4,12,21-triene-23,25-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.31412 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.32140 226.0
[M+Na]+ 520.30334 231.3
[M-H]- 496.30684 222.1
[M+NH4]+ 515.34794 238.7
[M+K]+ 536.27728 224.7
[M+H-H2O]+ 480.31138 222.7
[M+HCOO]- 542.31232 223.3
[M+CH3COO]- 556.32797 228.9
[M+Na-2H]- 518.28879 220.4
[M]+ 497.31357 217.8
[M]- 497.31467 217.8
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.