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

192
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

patents stripe