CID 145721317

Trikoramide a

Structural Information

Molecular Formula
C68H97N11O10
SMILES
CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCCC2C(=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]6NC8=CC=CC=C87)CC=C(C)C)C(=O)N1)C(C)C)CC(C)C)CC(C)C)CC9=CC=CC=C9
InChI
InChI=1S/C68H97N11O10/c1-39(2)28-29-68-38-55-61(84)69-47(34-40(3)4)57(80)70-50(37-44-20-12-11-13-21-44)64(87)76-31-17-25-52(76)59(82)71-48(35-41(5)6)62(85)75-30-16-24-51(75)58(81)72-49(36-42(7)8)63(86)77-32-18-26-53(77)60(83)74-56(43(9)10)66(89)78-33-19-27-54(78)65(88)79(55)67(68)73-46-23-15-14-22-45(46)68/h11-15,20-23,28,40-43,47-56,67,73H,16-19,24-27,29-38H2,1-10H3,(H,69,84)(H,70,80)(H,71,82)(H,72,81)(H,74,83)/t47-,48-,49-,50-,51-,52?,53-,54-,55-,56-,67-,68-/m0/s1
InChIKey
MZDZNXTVCVUCNV-SEPHMDQTSA-N
Compound name
(3S,9S,12S,18S,21S,27S,36S,39S,42S,44S,52S)-36-benzyl-44-(3-methylbut-2-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

1227.742 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1228.7493 305.8
[M+Na]+ 1250.7312 311.5
[M-H]- 1226.7347 297.4
[M+NH4]+ 1245.7758 304.2
[M+K]+ 1266.7052 301.9
[M+H-H2O]+ 1210.7393 278.3
[M+HCOO]- 1272.7402 304.0
[M+CH3COO]- 1286.7559 305.6
[M+Na-2H]- 1248.7167 288.9
[M]+ 1227.7415 315.3
[M]- 1227.7425 315.3
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.