CID 155802301

(e)-dehydroapratoxin a

Structural Information

Molecular Formula
C45H67N5O7S
SMILES
CCC(C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)O[C@H](C[C@H](C/C=C(/C3=N[C@@H](CS3)/C=C(/C(=O)N[C@@H](C(=O)N([C@@H](C(=O)N1C)C)C)CC4=CC=C(C=C4)OC)\C)\C)C)C(C)(C)C
InChI
InChI=1S/C45H67N5O7S/c1-13-28(3)38-43(54)50-22-14-15-36(50)44(55)57-37(45(7,8)9)23-27(2)16-17-29(4)40-46-33(26-58-40)24-30(5)39(51)47-35(25-32-18-20-34(56-12)21-19-32)42(53)48(10)31(6)41(52)49(38)11/h17-21,24,27-28,31,33,35-38H,13-16,22-23,25-26H2,1-12H3,(H,47,51)/b29-17+,30-24+/t27-,28?,31+,33+,35+,36+,37+,38+/m0/s1
InChIKey
RDTKVQUPKFRZEV-AMJCTZOQSA-N
Compound name
(2E,5S,7R,10R,16R,19R,22R,25E,27R)-16-butan-2-yl-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2,25-triene-9,15,18,21,24-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

821.47614 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.48342 291.2
[M+Na]+ 844.46536 292.3
[M-H]- 820.46886 293.4
[M+NH4]+ 839.50996 280.9
[M+K]+ 860.43930 289.8
[M+H-H2O]+ 804.47340 291.0
[M+HCOO]- 866.47434 281.0
[M+CH3COO]- 880.48999 293.7
[M+Na-2H]- 842.45081 279.8
[M]+ 821.47559 290.9
[M]- 821.47669 290.9
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.