CID 16130667

Luzopeptin b

Structural Information

Molecular Formula
C62H76N14O23
SMILES
CC(=O)O[C@H]1CC=NN2[C@@H]1C(=O)NCC(=O)N(CC(=O)N([C@H](C(=O)OC[C@H](C(=O)N3[C@@H]([C@H](CC=N3)O)C(=O)NCC(=O)N(CC(=O)N([C@H](C(=O)OC[C@H](C2=O)NC(=O)C4=C(C=C5C=C(C=CC5=N4)OC)O)C(C)(C)O)C)C)NC(=O)C6=C(C=C7C=C(C=CC7=N6)OC)O)C(C)(C)O)C)C
InChI
InChI=1S/C62H76N14O23/c1-30(77)99-42-17-19-66-76-50(42)56(88)64-25-44(82)72(7)27-46(84)74(9)51(61(2,3)93)59(91)97-28-37(69-53(85)47-40(79)22-31-20-33(95-10)12-14-35(31)67-47)57(89)75-49(39(78)16-18-65-75)55(87)63-24-43(81)71(6)26-45(83)73(8)52(62(4,5)94)60(92)98-29-38(58(76)90)70-54(86)48-41(80)23-32-21-34(96-11)13-15-36(32)68-48/h12-15,18-23,37-39,42,49-52,78-80,93-94H,16-17,24-29H2,1-11H3,(H,63,87)(H,64,88)(H,69,85)(H,70,86)/t37-,38-,39+,42+,49+,50+,51-,52-/m1/s1
InChIKey
HIWMCVYLBVFQQN-VBOHDVKSSA-N
Compound name
[(3R,7S,16S,17S,23R,27S,36S,37S)-37-hydroxy-3,23-bis[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-7,27-bis(2-hydroxypropan-2-yl)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decazatricyclo[34.4.0.016,21]tetraconta-19,39-dien-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

1384.5208 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1385.5281 360.1
[M+Na]+ 1407.5100 366.7
[M+NH4]+ 1402.5546 365.7
[M+K]+ 1423.4840 366.7
[M-H]- 1383.5135 363.5
[M+Na-2H]- 1405.4955 378.9
[M]+ 1384.5203 365.5
[M]- 1384.5213 365.5
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