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 314.8
[M+Na]+ 1449.5206 317.7
[M-H]- 1425.5241 305.3
[M+NH4]+ 1444.5652 311.4
[M+K]+ 1465.4946 289.3
[M+H-H2O]+ 1409.5287 290.0
[M+HCOO]- 1471.5296 311.3
[M+CH3COO]- 1485.5453 312.8
[M+Na-2H]- 1447.5061 318.2
[M]+ 1426.5309 322.9
[M]- 1426.5319 322.9
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