CID 6320660

N-(adamantyl-2) amide of vancomycin aglycon

Structural Information

Molecular Formula
C63H67Cl2N9O16
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)NC9C1CC2CC(C1)CC9C2)O)Cl)Cl)O)NC
InChI
InChI=1S/C63H67Cl2N9O16/c1-24(2)10-38(67-3)57(82)73-52-54(79)28-5-8-42(36(64)17-28)89-44-19-32-20-45(56(44)81)90-43-9-6-29(18-37(43)65)55(80)53-63(88)72-51(61(86)69-48-30-12-25-11-26(14-30)15-31(48)13-25)35-21-33(75)22-41(77)47(35)34-16-27(4-7-40(34)76)49(59(84)74-53)71-60(85)50(32)70-58(83)39(23-46(66)78)68-62(52)87/h4-9,16-22,24-26,30-31,38-39,48-55,67,75-77,79-81H,10-15,23H2,1-3H3,(H2,66,78)(H,68,87)(H,69,86)(H,70,83)(H,71,85)(H,72,88)(H,73,82)(H,74,84)/t25?,26?,30?,31?,38-,39+,48?,49-,50-,51+,52-,53+,54-,55-/m1/s1
InChIKey
UVGYCQXPOSFIRR-DVMOZSSISA-N
Compound name
(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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

1275.4083 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1276.4156 303.8
[M+Na]+ 1298.3975 315.3
[M-H]- 1274.4010 303.3
[M+NH4]+ 1293.4421 307.0
[M+K]+ 1314.3715 302.1
[M+H-H2O]+ 1258.4056 298.5
[M+HCOO]- 1320.4065 307.3
[M+CH3COO]- 1334.4222 308.0
[M+Na-2H]- 1296.3830 309.1
[M]+ 1275.4078 316.1
[M]- 1275.4088 316.1
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.