CID 6444398

Malolactomycin a

Structural Information

Molecular Formula
C63H111N3O20
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)NC)/C)C)O)C)O)C)O)O)C)O
InChI
InChI=1S/C63H111N3O20/c1-35(18-14-12-13-17-25-66-62(64-10)65-11)26-39(5)59-38(4)19-15-16-20-48(69)40(6)51(72)29-45(68)27-44(67)28-46(84-57(79)33-56(77)78)30-47-31-54(75)60(81)63(83,86-47)34-55(76)36(2)21-23-49(70)41(7)52(73)32-53(74)42(8)50(71)24-22-37(3)58(80)43(9)61(82)85-59/h15-16,18-20,22,36,38-55,58-60,67-76,80-81,83H,12-14,17,21,23-34H2,1-11H3,(H,77,78)(H2,64,65,66)/b19-15?,20-16?,35-18+,37-22?
InChIKey
HCSHWQXRBDBMGW-MBYNJCDZSA-N
Compound name
3-[[17-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]-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

1
References

6
Patents

1229.7761 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1230.7834 327.2
[M+Na]+ 1252.7653 328.5
[M-H]- 1228.7688 327.8
[M+NH4]+ 1247.8099 326.6
[M+K]+ 1268.7393 312.9
[M+H-H2O]+ 1212.7734 298.3
[M+HCOO]- 1274.7743 326.3
[M+CH3COO]- 1288.7900 327.9
[M+Na-2H]- 1250.7508 360.8
[M]+ 1229.7756 334.5
[M]- 1229.7766 334.5
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