CID 5276356

N-(adamantyl-1)-methyl amide of vancomycin aglycon

Structural Information

Molecular Formula
C64H69Cl2N9O16
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)NCC91CC2CC(C9)CC(C2)C1)O)Cl)Cl)O)NC
InChI
InChI=1S/C64H69Cl2N9O16/c1-26(2)10-39(68-3)57(83)74-52-54(80)31-5-8-43(37(65)15-31)90-45-17-33-18-46(56(45)82)91-44-9-6-32(16-38(44)66)55(81)53-63(89)73-51(59(85)69-25-64-22-27-11-28(23-64)13-29(12-27)24-64)36-19-34(76)20-42(78)48(36)35-14-30(4-7-41(35)77)49(60(86)75-53)72-61(87)50(33)71-58(84)40(21-47(67)79)70-62(52)88/h4-9,14-20,26-29,39-40,49-55,68,76-78,80-82H,10-13,21-25H2,1-3H3,(H2,67,79)(H,69,85)(H,70,88)(H,71,84)(H,72,87)(H,73,89)(H,74,83)(H,75,86)/t27?,28?,29?,39-,40+,49-,50-,51+,52-,53+,54-,55-,64?/m1/s1
InChIKey
FRVCKAXBTQNWLC-GBXFPKQPSA-N
Compound name
(1S,2R,18R,19R,22S,25R,28R,40S)-N-(1-adamantylmethyl)-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

2
References

0
Patents

1289.424 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1290.4313 307.3
[M+Na]+ 1312.4132 318.7
[M-H]- 1288.4167 306.6
[M+NH4]+ 1307.4578 310.4
[M+K]+ 1328.3872 305.1
[M+H-H2O]+ 1272.4213 301.7
[M+HCOO]- 1334.4222 310.5
[M+CH3COO]- 1348.4379 311.2
[M+Na-2H]- 1310.3987 312.1
[M]+ 1289.4235 319.3
[M]- 1289.4245 319.3
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.