CID 168010317

Trikoramide d

Structural Information

Molecular Formula
C68H96BrN11O11
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=C7C=C(C=C8)Br)/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/C68H96BrN11O11/c1-38(2)32-46-56(81)71-49(35-42-18-12-11-13-19-42)63(88)77-29-15-21-51(77)58(83)72-47(33-39(3)4)61(86)76-28-14-20-50(76)57(82)73-48(34-40(5)6)62(87)78-30-16-22-52(78)59(84)75-55(41(7)8)65(90)79-31-17-23-53(79)64(89)80-54(60(85)70-46)37-68(27-26-67(9,10)91)44-36-43(69)24-25-45(44)74-66(68)80/h11-13,18-19,24-27,36,38-41,46-55,66,74,91H,14-17,20-23,28-35,37H2,1-10H3,(H,70,85)(H,71,81)(H,72,83)(H,73,82)(H,75,84)/b27-26+/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,66-,68+/m0/s1
InChIKey
LULDCFVPWVSVCR-OCBHCENISA-N
Compound name
(3S,9S,12S,18S,21S,27S,30S,36S,39S,42S,44S,52S)-36-benzyl-47-bromo-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(50),46,48-triene-2,8,11,17,20,26,29,35,38,41-decone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1321.6475 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1322.6548 314.0
[M+Na]+ 1344.6367 319.7
[M-H]- 1320.6402 305.9
[M+NH4]+ 1339.6813 312.4
[M+K]+ 1360.6107 310.0
[M+H-H2O]+ 1304.6448 288.3
[M+HCOO]- 1366.6457 312.0
[M+CH3COO]- 1380.6614 313.3
[M+Na-2H]- 1342.6222 297.6
[M]+ 1321.6470 320.3
[M]- 1321.6480 320.3
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.