CID 6449115

Malolactomycin d

Structural Information

Molecular Formula
C61H107N3O20
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/CCCCCN=C(N)N)/C)C)O)C)O)C)O)O)C)O
InChI
InChI=1S/C61H107N3O20/c1-33(16-12-10-11-15-23-64-60(62)63)24-37(5)57-36(4)17-13-14-18-46(67)38(6)49(70)27-43(66)25-42(65)26-44(82-55(77)31-54(75)76)28-45-29-52(73)58(79)61(81,84-45)32-53(74)34(2)19-21-47(68)39(7)50(71)30-51(72)40(8)48(69)22-20-35(3)56(78)41(9)59(80)83-57/h13-14,16-18,20,34,36-53,56-58,65-74,78-79,81H,10-12,15,19,21-32H2,1-9H3,(H,75,76)(H4,62,63,64)/b17-13?,18-14?,33-16+,35-20?
InChIKey
PQURQOOZPVJPIM-RSKOTYHHSA-N
Compound name
3-[[17-[(E)-10-(diaminomethylideneamino)-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

1201.7448 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1202.7521 319.9
[M+Na]+ 1224.7340 321.2
[M-H]- 1200.7375 320.4
[M+NH4]+ 1219.7786 319.3
[M+K]+ 1240.7080 306.6
[M+H-H2O]+ 1184.7421 291.2
[M+HCOO]- 1246.7430 319.1
[M+CH3COO]- 1260.7587 320.9
[M+Na-2H]- 1222.7195 353.5
[M]+ 1201.7443 327.2
[M]- 1201.7453 327.2
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