CID 16129725

Antibiotic bbm 928c

Structural Information

Molecular Formula
C60H74N14O22
SMILES
CC(C)([C@H]1C(=O)OC[C@H](C(=O)N2C([C@H](CC=N2)O)C(=O)NCC(=O)N(CC(=O)N([C@H](C(=O)OC[C@H](C(=O)N3C([C@H](CC=N3)O)C(=O)NCC(=O)N(CC(=O)N1C)C)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)O
InChI
InChI=1S/C60H74N14O22/c1-59(2,91)49-57(89)95-27-35(67-51(83)45-39(77)21-29-19-31(93-9)11-13-33(29)65-45)55(87)73-47(37(75)15-17-63-73)53(85)62-24-42(80)70(6)26-44(82)72(8)50(60(3,4)92)58(90)96-28-36(68-52(84)46-40(78)22-30-20-32(94-10)12-14-34(30)66-46)56(88)74-48(38(76)16-18-64-74)54(86)61-23-41(79)69(5)25-43(81)71(49)7/h11-14,17-22,35-38,47-50,75-78,91-92H,15-16,23-28H2,1-10H3,(H,61,86)(H,62,85)(H,67,83)(H,68,84)/t35-,36-,37+,38+,47?,48?,49-,50-/m1/s1
InChIKey
KEKNHSVGJZJNFK-KFCKXDMLSA-N
Compound name
N-[(3R,7S,17S,23R,27S,37S)-17,37-dihydroxy-23-[(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-3-yl]-3-hydroxy-6-methoxyquinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

1342.5103 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1343.5176 354.4
[M+Na]+ 1365.4995 360.8
[M+NH4]+ 1360.5441 359.7
[M+K]+ 1381.4735 361.0
[M-H]- 1341.5030 357.3
[M+Na-2H]- 1363.4850 372.3
[M]+ 1342.5098 359.4
[M]- 1342.5108 359.4
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