CID 146683668

Aestuaramide b

Structural Information

Molecular Formula
C35H43N7O6S3
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)CCSC
InChI
InChI=1S/C35H43N7O6S3/c1-19(2)28-33-39-25(18-51-33)29(44)36-22(12-15-49-3)34(47)42-14-5-7-27(42)32-38-24(17-50-32)30(45)37-23(16-20-8-10-21(43)11-9-20)35(48)41-13-4-6-26(41)31(46)40-28/h8-11,17-19,22-23,26-28,43H,4-7,12-16H2,1-3H3,(H,36,44)(H,37,45)(H,40,46)/t22-,23-,26-,27-,28-/m0/s1
InChIKey
HASVRKZRWCGMOX-CINPPDSJSA-N
Compound name
(2S,8S,15S,18S,24S)-24-[(4-hydroxyphenyl)methyl]-8-(2-methylsulfanylethyl)-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

753.2437 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.25098 241.8
[M+Na]+ 776.23292 246.4
[M-H]- 752.23642 239.6
[M+NH4]+ 771.27752 239.8
[M+K]+ 792.20686 244.4
[M+H-H2O]+ 736.24096 250.0
[M+HCOO]- 798.24190 229.0
[M+CH3COO]- 812.25755 241.8
[M+Na-2H]- 774.21837 233.2
[M]+ 753.24315 243.2
[M]- 753.24425 243.2
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.