CID 168010338

Aestuaramide i

Structural Information

Molecular Formula
C38H47N7O6S3
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)CCSC
InChI
InChI=1S/C38H47N7O6S3/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(13-16-52-4)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-/m0/s1
InChIKey
OUBHQGSZWIALLW-DMFYUYIISA-N
Compound name
(2S,8S,15S,18S,24S)-24-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-15-methyl-8-(2-methylsulfanylethyl)-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

793.275 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.28228 252.0
[M+Na]+ 816.26422 264.5
[M-H]- 792.26772 245.9
[M+NH4]+ 811.30882 254.1
[M+K]+ 832.23816 252.8
[M+H-H2O]+ 776.27226 261.4
[M+HCOO]- 838.27320 255.2
[M+CH3COO]- 852.28885 258.3
[M+Na-2H]- 814.24967 239.9
[M]+ 793.27445 271.3
[M]- 793.27555 271.3
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.