CID 23247217

22-desmethyl-23-hydroxyazaspiracid

Structural Information

Molecular Formula
C46H69NO13
SMILES
C[C@@H]1C[C@H]2[C@H]3[C@H](C[C@@]4(O3)[C@@H](C[C@@H](CN4)C)C)O[C@@](C1)(O2)CC(=C)[C@@H]5[C@H]([C@H](C[C@@](O5)([C@H]([C@H]6C[C@H]7[C@@H](O6)C[C@@H]([C@@]8(O7)CC[C@@]9(O8)C=CC[C@H](O9)/C=C/CCC(=O)O)C)O)O)O)C
InChI
InChI=1S/C46H69NO13/c1-25-17-35-40-37(23-44(58-40)28(4)16-26(2)24-47-44)56-43(20-25,55-35)21-27(3)39-30(6)32(48)22-45(52,59-39)41(51)36-19-34-33(53-36)18-29(5)46(57-34)15-14-42(60-46)13-9-11-31(54-42)10-7-8-12-38(49)50/h7,9-10,13,25-26,28-37,39-41,47-48,51-52H,3,8,11-12,14-24H2,1-2,4-6H3,(H,49,50)/b10-7+/t25-,26+,28-,29+,30+,31-,32+,33+,34+,35+,36-,37+,39-,40+,41+,42+,43-,44-,45-,46-/m1/s1
InChIKey
VQUZGOMLLDAZQP-CRVVMFOMSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

843.47687 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.484146 271.7
[M+Na]+ 866.466088 267.7
[M-H]- 842.469594 269.3
[M+NH4]+ 861.510693 271.9
[M+K]+ 882.440028 277.9
[M+H-H2O]+ 826.474130 271.3
[M+HCOO]- 888.475071 272.9
[M+CH3COO]- 902.490721 275.8
[M+Na-2H]- 864.451536 288.2
[M]+ 843.47632142 277.9
[M]- 843.47741858 277.9
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.