CID 5276358

N-(.omega.-aminodecyl) amide of vancomycin aglycon

Structural Information

Molecular Formula
C63H74Cl2N10O16
SMILES
CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](C2=CC(=C(C=C2)OC3=CC4=CC(=C3O)OC5=C(C=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)NCCCCCCCCCCN)O)Cl)Cl)O)NC
InChI
InChI=1S/C63H74Cl2N10O16/c1-29(2)20-39(68-3)57(83)74-52-54(80)31-13-16-43(37(64)22-31)90-45-24-33-25-46(56(45)82)91-44-17-14-32(23-38(44)65)55(81)53-63(89)73-51(59(85)69-19-11-9-7-5-4-6-8-10-18-66)36-26-34(76)27-42(78)48(36)35-21-30(12-15-41(35)77)49(60(86)75-53)72-61(87)50(33)71-58(84)40(28-47(67)79)70-62(52)88/h12-17,21-27,29,39-40,49-55,68,76-78,80-82H,4-11,18-20,28,66H2,1-3H3,(H2,67,79)(H,69,85)(H,70,88)(H,71,84)(H,72,87)(H,73,89)(H,74,83)(H,75,86)/t39-,40+,49-,50-,51+,52-,53+,54-,55-/m1/s1
InChIKey
WZTWDGDLFSEYJI-FJFTULLKSA-N
Compound name
(1S,2R,18R,19R,22S,25R,28R,40S)-N-(10-aminodecyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-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-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1296.4662 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1297.4735 296.7
[M+Na]+ 1319.4554 306.8
[M-H]- 1295.4589 293.6
[M+NH4]+ 1314.5000 298.5
[M+K]+ 1335.4294 288.9
[M+H-H2O]+ 1279.4635 283.5
[M+HCOO]- 1341.4644 298.8
[M+CH3COO]- 1355.4801 300.0
[M+Na-2H]- 1317.4409 304.5
[M]+ 1296.4657 310.7
[M]- 1296.4667 310.7
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.