CID 23655746

Macrolactin p

Structural Information

Molecular Formula
C31H46O10
SMILES
CC[C@@H]1CCC/C=C/C=C/[C@@H](C[C@H](C/C=C\C=C\[C@H](C/C=C/C=C\C(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
InChI
InChI=1S/C31H46O10/c1-2-24-16-10-5-3-4-8-14-22(33)20-23(34)15-9-6-11-17-25(18-12-7-13-19-27(35)39-24)40-31-30(38)29(37)28(36)26(21-32)41-31/h3-4,6-9,11-14,17,19,22-26,28-34,36-38H,2,5,10,15-16,18,20-21H2,1H3/b4-3+,9-6-,12-7+,14-8+,17-11+,19-13-/t22-,23-,24+,25+,26+,28+,29-,30+,31+/m0/s1
InChIKey
SVHVXVRYDBFIMU-JHHGODBBSA-N
Compound name
(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-24-ethyl-14,16-dihydroxy-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

578.3091 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.31638 234.4
[M+Na]+ 601.29832 232.9
[M-H]- 577.30182 234.9
[M+NH4]+ 596.34292 227.3
[M+K]+ 617.27226 233.0
[M+H-H2O]+ 561.30636 230.6
[M+HCOO]- 623.30730 235.7
[M+CH3COO]- 637.32295 233.4
[M+Na-2H]- 599.28377 226.3
[M]+ 578.30855 224.3
[M]- 578.30965 224.3
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

patents stripe