CID 16130411

Chloropeptin i & azt

Structural Information

Molecular Formula
C61H45Cl6N7O15
SMILES
CN1C(CC2=CC=C(C=C2)OC3=CC4=CC(=C3O)C5=CC=CC6=C5NC=C6C[C@H](C(=O)NC(C(=O)N[C@H]4C(=O)NC(C1=O)C7=CC(=C(C(=C7)Cl)O)Cl)C8=CC(=C(C(=C8)Cl)O)Cl)NC(=O)C(=O)C9=CC(=C(C(=C9)Cl)O)Cl)C(=O)NC(C1=CC=C(C=C1)O)C(=O)O
InChI
InChI=1S/C61H45Cl6N7O15/c1-74-43(56(82)73-48(61(87)88)25-7-9-31(75)10-8-25)13-24-5-11-32(12-6-24)89-44-22-26-14-35(51(44)77)34-4-2-3-33-30(23-68-49(33)34)21-42(69-59(85)50(76)29-19-40(66)54(80)41(67)20-29)55(81)70-46(27-15-36(62)52(78)37(63)16-27)57(83)71-45(26)58(84)72-47(60(74)86)28-17-38(64)53(79)39(65)18-28/h2-12,14-20,22-23,42-43,45-48,68,75,77-80H,13,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t42-,43?,45-,46?,47?,48?/m1/s1
InChIKey
FRRCHJPQSWYJSH-CQCUUFNDSA-N
Compound name
2-[[(18R,24R)-21,27-bis(3,5-dichloro-4-hydroxyphenyl)-18-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-37-hydroxy-29-methyl-19,22,25,28-tetraoxo-2-oxa-14,20,23,26,29-pentazahexacyclo[30.2.2.13,7.05,24.08,13.012,16]heptatriaconta-1(34),3,5,7(37),8,10,12,15,32,35-decaene-30-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

67
Patents

1325.1105 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1326.1178 260.8
[M+Na]+ 1348.0997 271.0
[M-H]- 1324.1032 260.4
[M+NH4]+ 1343.1443 263.9
[M+K]+ 1364.0737 253.8
[M+H-H2O]+ 1308.1078 245.0
[M+HCOO]- 1370.1087 265.0
[M+CH3COO]- 1384.1244 267.2
[M+Na-2H]- 1346.0852 271.1
[M]+ 1325.1100 284.1
[M]- 1325.1110 284.1
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.