CID 16133716

Eremomycin aglycone, 26-(1,3-dicyclohexyl urea-1-carbonyl)-

Structural Information

Molecular Formula
C66H75ClN10O17
SMILES
CC(C)C[C@H](C(=O)N[C@@H]1C(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)N(C9CCCCC9)C(=O)NC1CCCCC1)O)Cl)O)NC
InChI
InChI=1S/C66H75ClN10O17/c1-30(2)22-42(69-3)59(85)75-55-57(83)33-17-21-46(41(67)24-33)94-48-26-34-25-47(58(48)84)93-38-18-14-31(15-19-38)56(82)54-64(90)74-53(65(91)77(36-12-8-5-9-13-36)66(92)70-35-10-6-4-7-11-35)40-27-37(78)28-45(80)50(40)39-23-32(16-20-44(39)79)51(61(87)76-54)73-62(88)52(34)72-60(86)43(29-49(68)81)71-63(55)89/h14-21,23-28,30,35-36,42-43,51-57,69,78-80,82-84H,4-13,22,29H2,1-3H3,(H2,68,81)(H,70,92)(H,71,89)(H,72,86)(H,73,88)(H,74,90)(H,75,85)(H,76,87)/t42-,43+,51-,52-,53+,54+,55-,56-,57?/m1/s1
InChIKey
TXNKRURRZQGHLF-DEQPMDOYSA-N
Compound name
(1S,2R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15-chloro-N-cyclohexyl-N-(cyclohexylcarbamoyl)-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),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1314.5 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1315.5073 306.4
[M+Na]+ 1337.4892 315.7
[M-H]- 1313.4927 303.7
[M+NH4]+ 1332.5338 307.9
[M+K]+ 1353.4632 298.6
[M+H-H2O]+ 1297.4973 291.5
[M+HCOO]- 1359.4982 308.0
[M+CH3COO]- 1373.5139 308.9
[M+Na-2H]- 1335.4747 314.0
[M]+ 1314.4995 321.0
[M]- 1314.5005 321.0
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

No patent data available for this compound.