CID 168010390

Trikoramide c

Structural Information

Molecular Formula
C68H97N11O12
SMILES
CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N6[C@@H](C[C@]7([C@H]6N(C8=CC=CC=C87)O)/C=C/C(C)(C)O)C(=O)N1)C(C)C)CC(C)C)CC(C)C)CC9=CC=CC=C9
InChI
InChI=1S/C68H97N11O12/c1-39(2)34-45-56(80)70-48(37-43-20-12-11-13-21-43)63(87)75-31-17-25-51(75)58(82)71-46(35-40(3)4)61(85)74-30-16-24-50(74)57(81)72-47(36-41(5)6)62(86)76-32-18-26-52(76)59(83)73-55(42(7)8)65(89)77-33-19-27-53(77)64(88)78-54(60(84)69-45)38-68(29-28-67(9,10)90)44-22-14-15-23-49(44)79(91)66(68)78/h11-15,20-23,28-29,39-42,45-48,50-55,66,90-91H,16-19,24-27,30-38H2,1-10H3,(H,69,84)(H,70,80)(H,71,82)(H,72,81)(H,73,83)/b29-28+/t45-,46-,47-,48-,50-,51-,52-,53-,54-,55-,66+,68+/m0/s1
InChIKey
WZQMCYGKMJFAPO-YMWLVXOBSA-N
Compound name
(3S,9S,12S,18S,21S,27S,30S,36S,39S,42S,44S,52R)-36-benzyl-51-hydroxy-44-[(E)-3-hydroxy-3-methylbut-1-enyl]-18,27,39-tris(2-methylpropyl)-9-propan-2-yl-1,7,10,16,19,25,28,34,37,40,51-undecazaoctacyclo[40.10.0.03,7.012,16.021,25.030,34.044,52.045,50]dopentaconta-45,47,49-triene-2,8,11,17,20,26,29,35,38,41-decone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1259.7318 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1260.7391 310.7
[M+Na]+ 1282.7210 316.7
[M-H]- 1258.7245 302.1
[M+NH4]+ 1277.7656 308.9
[M+K]+ 1298.6950 306.5
[M+H-H2O]+ 1242.7291 283.4
[M+HCOO]- 1304.7300 308.7
[M+CH3COO]- 1318.7457 310.1
[M+Na-2H]- 1280.7065 293.0
[M]+ 1259.7313 317.6
[M]- 1259.7323 317.6
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.