CID 6450327

Lucknomycin

Structural Information

Molecular Formula
C54H80N2O19
SMILES
CC1C(C(C(C(O1)OC\2CC(C(C(CC(CC(CC(CC(CC(CC(CC(CC(=O)OC(C/C=C/C=C/C=C/C=C/C=C/C=C/C=C2)C(CC(=O)C3=CC=C(C=C3)NC)O)O)O)O)O)O)O)O)O)C(=O)O)O)O)N)O
InChI
InChI=1S/C54H80N2O19/c1-32-51(69)50(55)52(70)54(73-32)74-42-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-47(44(65)31-43(64)33-18-20-34(56-2)21-19-33)75-48(68)29-41(63)27-39(61)25-37(59)23-35(57)22-36(58)24-38(60)26-40(62)28-45(66)49(53(71)72)46(67)30-42/h3-16,18-21,32,35-42,44-47,49-52,54,56-63,65-67,69-70H,17,22-31,55H2,1-2H3,(H,71,72)/b4-3+,7-5+,8-6+,11-9+,12-10+,15-13+,16-14+
InChIKey
UOGLHBMJXYMOSU-BKCCTOCRSA-N
Compound name
(23E,25E,27E,29E,31E,33E,35E)-22-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,6,8,10,12,14,16,18,20-nonahydroxy-38-[1-hydroxy-3-[4-(methylamino)phenyl]-3-oxopropyl]-2-oxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

1060.5355 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1061.5428 331.0
[M+Na]+ 1083.5247 333.4
[M+NH4]+ 1078.5693 333.8
[M+K]+ 1099.4987 333.7
[M-H]- 1059.5282 328.4
[M+Na-2H]- 1081.5102 351.3
[M]+ 1060.5350 333.1
[M]- 1060.5360 333.1
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.