CID 10532690

Spirolide b

Structural Information

Molecular Formula
C42H63NO7
SMILES
CC1CCC23CCC(=C(C2/C=C(/C(CC4C(CC5(O4)CCC6(O5)C(CCC(O6)CC(=C)CCCC3=NC1)(C)O)C)O)\C)C)C7CC(C(=O)O7)C
InChI
InChI=1S/C42H63NO7/c1-25-9-8-10-37-40(15-11-26(2)24-43-37)16-13-32(36-21-28(4)38(45)47-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(49-35)17-18-42(50-41)39(7,46)14-12-31(19-25)48-42/h20,26,28-29,31,33-36,44,46H,1,8-19,21-24H2,2-7H3/b27-20+
InChIKey
OAUJUGKOYSWZJH-NHFJDJAPSA-N
Compound name
5-[(10E)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

693.46045 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.46773 254.0
[M+Na]+ 716.44967 255.3
[M-H]- 692.45317 259.6
[M+NH4]+ 711.49427 259.6
[M+K]+ 732.42361 252.1
[M+H-H2O]+ 676.45771 252.4
[M+HCOO]- 738.45865 243.7
[M+CH3COO]- 752.47430 254.0
[M+Na-2H]- 714.43512 241.0
[M]+ 693.45990 244.6
[M]- 693.46100 244.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.