CID 168010318

Aestuaramide h

Structural Information

Molecular Formula
C33H39N7O6S3
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)CCSC
InChI
InChI=1S/C33H39N7O6S3/c1-18-30-37-23(16-48-30)27(42)35-21(11-14-47-2)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-/m0/s1
InChIKey
MCBIEBWVPSPFBA-NIOPNQFXSA-N
Compound name
(2S,8S,15S,18S,24S)-24-[(4-hydroxyphenyl)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

725.2124 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.21968 237.0
[M+Na]+ 748.20162 243.2
[M-H]- 724.20512 235.1
[M+NH4]+ 743.24622 236.2
[M+K]+ 764.17556 240.6
[M+H-H2O]+ 708.20966 244.9
[M+HCOO]- 770.21060 225.8
[M+CH3COO]- 784.22625 237.8
[M+Na-2H]- 746.18707 229.0
[M]+ 725.21185 238.3
[M]- 725.21295 238.3
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.