CID 10034342

Oscillatorin

Structural Information

Molecular Formula
C60H85N15O14
SMILES
CC(C)C[C@H]1C(=O)N2C(CC3(C2NC4=CC=CC=C43)CC=C(C)C)C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N1)CC6=CC=C(C=C6)O)CCCN=C(N)N)CCC(=O)O)CC(=O)N)C(C)C
InChI
InChI=1S/C60H85N15O14/c1-31(2)21-22-60-28-44-55(87)73-49(33(5)6)57(89)74-24-10-14-43(74)54(86)71-41(27-45(61)77)53(85)70-39(19-20-48(80)81)52(84)69-38(13-9-23-64-59(62)63)50(82)65-29-46(78)67-40(26-34-15-17-35(76)18-16-34)51(83)66-30-47(79)68-42(25-32(3)4)56(88)75(44)58(60)72-37-12-8-7-11-36(37)60/h7-8,11-12,15-18,21,32-33,38-44,49,58,72,76H,9-10,13-14,19-20,22-30H2,1-6H3,(H2,61,77)(H,65,82)(H,66,83)(H,67,78)(H,68,79)(H,69,84)(H,70,85)(H,71,86)(H,73,87)(H,80,81)(H4,62,63,64)/t38-,39-,40-,41-,42-,43-,44?,49-,58?,60?/m0/s1
InChIKey
VMYFCWSHTOSIJD-QYABUWCPSA-N
Compound name
3-[(4S,10S,13S,16S,19S,25S,31S)-13-(2-amino-2-oxoethyl)-19-[3-(diaminomethylideneamino)propyl]-25-[(4-hydroxyphenyl)methyl]-42-(3-methylbut-2-enyl)-31-(2-methylpropyl)-2,5,11,14,17,20,23,26,29,32-decaoxo-4-propan-2-yl-3,6,12,15,18,21,24,27,30,33,35-undecazapentacyclo[31.10.0.06,10.034,42.036,41]tritetraconta-36,38,40-trien-16-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1239.64 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1240.6473 307.5
[M+Na]+ 1262.6292 307.5
[M-H]- 1238.6327 295.3
[M+NH4]+ 1257.6738 302.8
[M+K]+ 1278.6032 294.5
[M+H-H2O]+ 1222.6373 274.6
[M+HCOO]- 1284.6382 302.3
[M+CH3COO]- 1298.6539 303.9
[M+Na-2H]- 1260.6147 304.3
[M]+ 1239.6395 313.2
[M]- 1239.6405 313.2
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.