CID 16129740

Luzopeptin a

Structural Information

Molecular Formula
C64H78N14O24
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)OC(=O)C)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/C64H78N14O24/c1-31(79)101-43-17-19-67-77-51(43)57(89)65-25-45(83)73(7)27-47(85)75(9)54(64(5,6)96)62(94)100-30-40(72-56(88)50-42(82)24-34-22-36(98-12)14-16-38(34)70-50)60(92)78-52(44(18-20-68-78)102-32(2)80)58(90)66-26-46(84)74(8)28-48(86)76(10)53(63(3,4)95)61(93)99-29-39(59(77)91)71-55(87)49-41(81)23-33-21-35(97-11)13-15-37(33)69-49/h13-16,19-24,39-40,43-44,51-54,81-82,95-96H,17-18,25-30H2,1-12H3,(H,65,89)(H,66,90)(H,71,87)(H,72,88)/t39-,40-,43+,44+,51+,52+,53-,54-/m1/s1
InChIKey
QMZVWFQMMLKHLS-LPQVFZKKSA-N
Compound name
[(3R,7S,16S,17S,23R,27S,36S,37S)-37-acetyloxy-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

0
References

42
Patents

1426.5314 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1427.5387 365.7
[M+Na]+ 1449.5206 372.5
[M+NH4]+ 1444.5652 371.5
[M+K]+ 1465.4946 372.2
[M-H]- 1425.5241 369.5
[M+Na-2H]- 1447.5061 385.3
[M]+ 1426.5309 371.4
[M]- 1426.5319 371.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe