CID 168010407

Aestuaramide j

Structural Information

Molecular Formula
C38H47N7O7S3
SMILES
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)OC(C)(C)C=C)CCS(=O)C
InChI
InChI=1S/C38H47N7O7S3/c1-6-38(3,4)52-24-13-11-23(12-14-24)19-26-37(50)44-16-7-9-29(44)33(48)39-22(2)34-42-27(20-53-34)31(46)40-25(15-18-55(5)51)36(49)45-17-8-10-30(45)35-43-28(21-54-35)32(47)41-26/h6,11-14,20-22,25-26,29-30H,1,7-10,15-19H2,2-5H3,(H,39,48)(H,40,46)(H,41,47)/t22-,25-,26-,29-,30-,55?/m0/s1
InChIKey
YOBVOKDITCGTKT-KRXCYGPDSA-N
Compound name
(2S,8S,15S,18S,24S)-15-methyl-24-[[4-(2-methylbut-3-en-2-yloxy)phenyl]methyl]-8-(2-methylsulfinylethyl)-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

809.2699 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.27718 251.4
[M+Na]+ 832.25912 264.0
[M-H]- 808.26262 245.7
[M+NH4]+ 827.30372 253.5
[M+K]+ 848.23306 251.0
[M+H-H2O]+ 792.26716 229.4
[M+HCOO]- 854.26810 254.6
[M+CH3COO]- 868.28375 257.7
[M+Na-2H]- 830.24457 238.3
[M]+ 809.26935 270.1
[M]- 809.27045 270.1
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.