CID 168010397

Aestuaramide f

Structural Information

Molecular Formula
C40H51N7O7S3
SMILES
CC(C)[C@H]1C2=NC(=CS2)C(=O)N[C@H](C(=O)N3CCC[C@H]3C4=NC(=CS4)C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N1)CC6=CC(=C(C=C6)O)CC=C(C)C)CCS(=O)C
InChI
InChI=1S/C40H51N7O7S3/c1-22(2)10-12-25-18-24(11-13-32(25)48)19-27-40(53)46-15-6-8-30(46)36(51)45-33(23(3)4)38-44-29(21-56-38)34(49)41-26(14-17-57(5)54)39(52)47-16-7-9-31(47)37-43-28(20-55-37)35(50)42-27/h10-11,13,18,20-21,23,26-27,30-31,33,48H,6-9,12,14-17,19H2,1-5H3,(H,41,49)(H,42,50)(H,45,51)/t26-,27-,30-,31-,33-,57?/m0/s1
InChIKey
XQTWOKFWZNOOSN-PZUJGFHOSA-N
Compound name
(2S,8S,15S,18S,24S)-24-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-8-(2-methylsulfinylethyl)-15-propan-2-yl-13,29-dithia-6,9,16,22,25,30,31-heptazapentacyclo[25.2.1.111,14.02,6.018,22]hentriaconta-1(30),11,14(31),27-tetraene-7,10,17,23,26-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

837.3012 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.30848 251.9
[M+Na]+ 860.29042 264.0
[M-H]- 836.29392 247.2
[M+NH4]+ 855.33502 254.4
[M+K]+ 876.26436 251.7
[M+H-H2O]+ 820.29846 230.1
[M+HCOO]- 882.29940 255.5
[M+CH3COO]- 896.31505 258.5
[M+Na-2H]- 858.27587 242.0
[M]+ 837.30065 275.1
[M]- 837.30175 275.1
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.