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 304.4
[M+Na]+ 1365.4995 308.2
[M-H]- 1341.5030 293.0
[M+NH4]+ 1360.5441 300.9
[M+K]+ 1381.4735 280.6
[M+H-H2O]+ 1325.5076 280.0
[M+HCOO]- 1387.5085 301.0
[M+CH3COO]- 1401.5242 302.8
[M+Na-2H]- 1363.4850 306.4
[M]+ 1342.5098 311.9
[M]- 1342.5108 311.9
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