CID 21673409

Schembl3134968

Structural Information

Molecular Formula
C33H53NO9
SMILES
CCCCCCC[C@@H](C/C=C/CCC(=O)NCCC(=C)[C@@]12[C@@H](O1)[C@@H](C=C(C2=O)C)O[C@@H]3[C@H]([C@@H]([C@H](CO3)OC)O)OC)OC
InChI
InChI=1S/C33H53NO9/c1-7-8-9-10-12-15-24(38-4)16-13-11-14-17-27(35)34-19-18-23(3)33-30(37)22(2)20-25(31(33)43-33)42-32-29(40-6)28(36)26(39-5)21-41-32/h11,13,20,24-26,28-29,31-32,36H,3,7-10,12,14-19,21H2,1-2,4-6H3,(H,34,35)/b13-11+/t24-,25+,26-,28+,29-,31-,32+,33+/m0/s1
InChIKey
UZMVEOVJASEKLP-SRAVHFRASA-N
Compound name
(E,7S)-N-[3-[(1S,5R,6S)-5-[(2R,3S,4R,5S)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]but-3-enyl]-7-methoxytetradec-4-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

607.372 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.37928 245.6
[M+Na]+ 630.36122 246.1
[M-H]- 606.36472 250.2
[M+NH4]+ 625.40582 243.2
[M+K]+ 646.33516 244.9
[M+H-H2O]+ 590.36926 238.2
[M+HCOO]- 652.37020 252.5
[M+CH3COO]- 666.38585 267.3
[M+Na-2H]- 628.34667 239.4
[M]+ 607.37145 258.2
[M]- 607.37255 258.2
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

patents stripe