CID 168010321

Aestuaramide k

Structural Information

Molecular Formula
C33H39N7O7S3
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)CCS(=O)C
InChI
InChI=1S/C33H39N7O7S3/c1-18-30-37-23(16-48-30)27(42)35-21(11-14-50(2)47)32(45)40-13-4-6-26(40)31-38-24(17-49-31)28(43)36-22(15-19-7-9-20(41)10-8-19)33(46)39-12-3-5-25(39)29(44)34-18/h7-10,16-18,21-22,25-26,41H,3-6,11-15H2,1-2H3,(H,34,44)(H,35,42)(H,36,43)/t18-,21-,22-,25-,26-,50?/m0/s1
InChIKey
MRLCFFFRMUUOII-BNLTTZCDSA-N
Compound name
(2S,8S,15S,18S,24S)-24-[(4-hydroxyphenyl)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

741.20734 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.21462 240.0
[M+Na]+ 764.19656 251.8
[M-H]- 740.20006 233.5
[M+NH4]+ 759.24116 241.8
[M+K]+ 780.17050 241.1
[M+H-H2O]+ 724.20460 247.2
[M+HCOO]- 786.20554 243.2
[M+CH3COO]- 800.22119 246.5
[M+Na-2H]- 762.18201 226.8
[M]+ 741.20679 257.9
[M]- 741.20789 257.9
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.