CID 54688528

Nsc699056

Structural Information

Molecular Formula
C86H136N12O18S
SMILES
CCC1C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)CCCCNC(=O)COC2=CC(=C(C=C2)SC3=C(C=C(OC3=O)C4=CC=CC=C4)O)C(C)(C)C)CC(C)C)C)C(C)C)CC(C)C)C)CO)C
InChI
InChI=1S/C86H136N12O18S/c1-27-58-79(108)96(24)64(45-99)82(111)92(20)61(40-48(4)5)76(105)91-69(51(10)11)83(112)93(21)60(39-47(2)3)75(104)90-59(35-31-32-38-87-68(101)46-115-56-36-37-67(57(43-56)86(17,18)19)117-73-65(100)44-66(116-85(73)114)55-33-29-28-30-34-55)74(103)88-54(16)78(107)94(22)62(41-49(6)7)80(109)95(23)63(42-50(8)9)81(110)97(25)70(52(12)13)84(113)98(26)71(77(106)89-58)72(102)53(14)15/h28-30,33-34,36-37,43-44,47-54,58-64,69-72,99-100,102H,27,31-32,35,38-42,45-46H2,1-26H3,(H,87,101)(H,88,103)(H,89,106)(H,90,104)(H,91,105)
InChIKey
YUNDIUFJGRDOGN-UHFFFAOYSA-N
Compound name
2-[3-tert-butyl-4-(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylphenoxy]-N-[4-[20-ethyl-23-(hydroxymethyl)-17-(1-hydroxy-2-methylpropyl)-5,7,10,13,16,22,25,31-octamethyl-8,11,26,32-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]butyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1656.9816 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1657.9889 370.8
[M+Na]+ 1679.9708 377.4
[M-H]- 1655.9743 368.2
[M+NH4]+ 1675.0154 369.9
[M+K]+ 1695.9448 340.3
[M+H-H2O]+ 1639.9789 342.8
[M+HCOO]- 1701.9798 368.5
[M+CH3COO]- 1715.9955 368.7
[M+Na-2H]- 1677.9563 384.5
[M]+ 1656.9811 390.3
[M]- 1656.9821 390.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.