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
2
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]+ 844.48415 271.7
[M+Na]+ 866.46609 267.7
[M-H]- 842.46959 269.3
[M+NH4]+ 861.51069 271.9
[M+K]+ 882.44003 277.9
[M+H-H2O]+ 826.47413 271.3
[M+HCOO]- 888.47507 272.9
[M+CH3COO]- 902.49072 275.8
[M+Na-2H]- 864.45154 288.2
[M]+ 843.47632 277.9
[M]- 843.47742 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.