CID 6449114

Malolactomycin c

Structural Information

Molecular Formula
C62H109N3O20
SMILES
CC1CCC(C(C(CC(C(C(CC=C(C(C(C(=O)OC(C(C=CC=CC(C(C(CC(CC(CC(CC2CC(C(C(O2)(CC1O)O)O)O)OC(=O)CC(=O)O)O)O)O)C)O)C)C(C)C/C(=C/CCCCCNC(=NC)N)/C)C)O)C)O)C)O)O)C)O
InChI
InChI=1S/C62H109N3O20/c1-34(17-13-11-12-16-24-65-61(63)64-10)25-38(5)58-37(4)18-14-15-19-47(68)39(6)50(71)28-44(67)26-43(66)27-45(83-56(78)32-55(76)77)29-46-30-53(74)59(80)62(82,85-46)33-54(75)35(2)20-22-48(69)40(7)51(72)31-52(73)41(8)49(70)23-21-36(3)57(79)42(9)60(81)84-58/h14-15,17-19,21,35,37-54,57-59,66-75,79-80,82H,11-13,16,20,22-33H2,1-10H3,(H,76,77)(H3,63,64,65)/b18-14?,19-15?,34-17+,36-21?
InChIKey
XCVHAWZLPUJTAT-VOXIDSISSA-N
Compound name
3-oxo-3-[[5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(E)-4-methyl-10-[(N'-methylcarbamimidoyl)amino]dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

1215.7605 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1216.7678 323.5
[M+Na]+ 1238.7497 324.9
[M-H]- 1214.7532 324.1
[M+NH4]+ 1233.7943 323.0
[M+K]+ 1254.7237 309.8
[M+H-H2O]+ 1198.7578 294.8
[M+HCOO]- 1260.7587 322.7
[M+CH3COO]- 1274.7744 324.4
[M+Na-2H]- 1236.7352 357.2
[M]+ 1215.7600 330.9
[M]- 1215.7610 330.9
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