CID 22954533

Omphalotin c

Structural Information

Molecular Formula
C76H125N13O19
SMILES
CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)N(CC(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N(CC(=O)N2C(CC3(C2NC4=CC=CC=C43)O)C(=O)N(C(C(=O)N1)C(C)C)C)C)C(C)CC)C)C(C)C)OC(=O)C)C)C(C)C(C)OC(=O)CC(C)(C)O)C)C(C)(C)O)C)C)C(C)C)C)C(C)C)C
InChI
InChI=1S/C76H125N13O19/c1-29-43(11)55-66(98)84(24)58(42(9)10)69(101)85(25)57(41(7)8)67(99)80(20)37-51(91)82(22)61(75(18,19)105)71(103)87(27)60(45(13)46(14)107-53(93)36-74(16,17)104)70(102)88(28)72(108-47(15)90)63(95)78-54(39(3)4)65(97)86(26)59(44(12)30-2)68(100)81(21)38-52(92)89-50(64(96)83(23)56(40(5)6)62(94)79-55)35-76(106)48-33-31-32-34-49(48)77-73(76)89/h31-34,39-46,50,54-61,72-73,77,104-106H,29-30,35-38H2,1-28H3,(H,78,95)(H,79,94)
InChIKey
NYCXYCGYQNIQSJ-UHFFFAOYSA-N
Compound name
3-[25-acetyloxy-7,31-di(butan-2-yl)-45-hydroxy-19-(2-hydroxypropan-2-yl)-3,9,12,15,18,21,24,30,33-nonamethyl-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-4,10,13,28-tetra(propan-2-yl)-3,6,9,12,15,18,21,24,27,30,33,36,38-tridecazatetracyclo[34.10.0.037,45.039,44]hexatetraconta-39,41,43-trien-22-yl]butan-2-yl 3-hydroxy-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1523.9215 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1524.9288 355.1
[M+Na]+ 1546.9107 357.8
[M-H]- 1522.9142 348.5
[M+NH4]+ 1541.9553 351.5
[M+K]+ 1562.8847 326.3
[M+H-H2O]+ 1506.9188 326.6
[M+HCOO]- 1568.9197 350.5
[M+CH3COO]- 1582.9354 351.0
[M+Na-2H]- 1544.8962 353.0
[M]+ 1523.9210 361.1
[M]- 1523.9220 361.1
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

patents stripe