CID 3075475

Lactonamycin

Structural Information

Molecular Formula
C28H27NO12
SMILES
C[C@H]1[C@H](CC[C@@H](O1)O[C@@]23CO[C@@]4(C2(C(=O)C5=C(C3=O)C=C6C=C(C7=C(C6=C5O)CN(C7=O)C)O)OC(=O)C4)OC)O
InChI
InChI=1S/C28H27NO12/c1-11-15(30)4-5-18(39-11)41-26-10-38-27(37-3)8-17(32)40-28(26,27)24(35)21-13(23(26)34)6-12-7-16(31)20-14(19(12)22(21)33)9-29(2)25(20)36/h6-7,11,15,18,30-31,33H,4-5,8-10H2,1-3H3/t11-,15-,18-,26+,27-,28?/m0/s1
InChIKey
XFQJOLWXLJXJSV-JESNWKQSSA-N
Compound name
(15S,18S)-2,9-dihydroxy-15-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-18-methoxy-6-methyl-17,21-dioxa-6-azahexacyclo[11.10.0.03,11.04,8.015,22.018,22]tricosa-1(13),2,4(8),9,11-pentaene-7,14,20,23-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

0
Patents

569.1533 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.16058 226.8
[M+Na]+ 592.14252 230.0
[M-H]- 568.14602 224.4
[M+NH4]+ 587.18712 228.3
[M+K]+ 608.11646 233.6
[M+H-H2O]+ 552.15056 214.3
[M+HCOO]- 614.15150 230.3
[M+CH3COO]- 628.16715 234.5
[M+Na-2H]- 590.12797 234.4
[M]+ 569.15275 230.1
[M]- 569.15385 230.1
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.