CID 168010309

Trikoramide b

Structural Information

Molecular Formula
C68H97N11O11
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]6NC8=CC=CC=C87)/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/C68H97N11O11/c1-39(2)34-46-56(80)70-49(37-43-20-12-11-13-21-43)63(87)76-31-17-25-51(76)58(82)71-47(35-40(3)4)61(85)75-30-16-24-50(75)57(81)72-48(36-41(5)6)62(86)77-32-18-26-52(77)59(83)74-55(42(7)8)65(89)78-33-19-27-53(78)64(88)79-54(60(84)69-46)38-68(29-28-67(9,10)90)44-22-14-15-23-45(44)73-66(68)79/h11-15,20-23,28-29,39-42,46-55,66,73,90H,16-19,24-27,30-38H2,1-10H3,(H,69,84)(H,70,80)(H,71,82)(H,72,81)(H,74,83)/b29-28+/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,66-,68+/m0/s1
InChIKey
KXIQVBWQDPJHBO-HRSCYUBXSA-N
Compound name
(3S,9S,12S,18S,21S,27S,30S,36S,39S,42S,44S,52S)-36-benzyl-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

1243.7369 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1244.7442 309.2
[M+Na]+ 1266.7261 315.2
[M-H]- 1242.7296 300.4
[M+NH4]+ 1261.7707 307.4
[M+K]+ 1282.7001 305.3
[M+H-H2O]+ 1226.7342 281.5
[M+HCOO]- 1288.7351 307.2
[M+CH3COO]- 1302.7508 308.7
[M+Na-2H]- 1264.7116 291.1
[M]+ 1243.7364 316.5
[M]- 1243.7374 316.5
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.