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 303.1
[M+Na]+ 1083.5247 307.6
[M-H]- 1059.5282 303.4
[M+NH4]+ 1078.5693 303.7
[M+K]+ 1099.4987 293.0
[M+H-H2O]+ 1043.5328 270.5
[M+HCOO]- 1105.5337 303.8
[M+CH3COO]- 1119.5494 306.0
[M+Na-2H]- 1081.5102 330.2
[M]+ 1060.5350 317.2
[M]- 1060.5360 317.2
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