CID 5276362

Dechloroeremomycin aglycon

Structural Information

Molecular Formula
C53H54N8O17
SMILES
CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](C2=CC=C(C=C2)OC3=CC4=CC(=C3O)OC5=CC=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O)C8=C(C=CC(=C8)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)C(=O)O)O)O)NC
InChI
InChI=1S/C53H54N8O17/c1-21(2)14-31(55-3)47(69)60-42-44(66)22-4-9-27(10-5-22)77-35-16-25-17-36(46(35)68)78-28-11-6-23(7-12-28)45(67)43-52(74)59-41(53(75)76)30-18-26(62)19-34(64)38(30)29-15-24(8-13-33(29)63)39(49(71)61-43)58-50(72)40(25)57-48(70)32(20-37(54)65)56-51(42)73/h4-13,15-19,21,31-32,39-45,55,62-64,66-68H,14,20H2,1-3H3,(H2,54,65)(H,56,73)(H,57,70)(H,58,72)(H,59,74)(H,60,69)(H,61,71)(H,75,76)/t31-,32+,39-,40-,41+,42-,43+,44-,45-/m1/s1
InChIKey
UNHIEZLHSPXYHK-NRPXKLMPSA-N
Compound name
(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-2,18,32,35,37,48-hexahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1074.3607 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1075.3680 297.8
[M+Na]+ 1097.3499 307.8
[M-H]- 1073.3534 294.2
[M+NH4]+ 1092.3945 299.3
[M+K]+ 1113.3239 289.0
[M+H-H2O]+ 1057.3580 283.8
[M+HCOO]- 1119.3589 299.6
[M+CH3COO]- 1133.3746 300.9
[M+Na-2H]- 1095.3354 300.6
[M]+ 1074.3602 311.6
[M]- 1074.3612 311.6
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

No patent data available for this compound.