CID 168010370

Aestuaramide l

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)O)CC=C(C)C)CCS(=O)C
InChI
InChI=1S/C38H47N7O7S3/c1-21(2)9-11-24-17-23(10-12-31(24)46)18-26-38(51)44-14-5-7-29(44)34(49)39-22(3)35-42-27(19-53-35)32(47)40-25(13-16-55(4)52)37(50)45-15-6-8-30(45)36-43-28(20-54-36)33(48)41-26/h9-10,12,17,19-20,22,25-26,29-30,46H,5-8,11,13-16,18H2,1-4H3,(H,39,49)(H,40,47)(H,41,48)/t22-,25-,26-,29-,30-,55?/m0/s1
InChIKey
TXWCZFSALPTFSG-KRXCYGPDSA-N
Compound name
(2S,8S,15S,18S,24S)-24-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-15-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

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.27718 249.0
[M+Na]+ 832.25912 261.1
[M-H]- 808.26262 243.6
[M+NH4]+ 827.30372 251.2
[M+K]+ 848.23306 249.2
[M+H-H2O]+ 792.26716 227.4
[M+HCOO]- 854.26810 252.4
[M+CH3COO]- 868.28375 255.5
[M+Na-2H]- 830.24457 237.8
[M]+ 809.26935 269.9
[M]- 809.27045 269.9
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.