CID 168010373

Aestuaramide g

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)OC(C)(C)C=C)CCSC
InChI
InChI=1S/C38H47N7O6S3/c1-6-38(3,4)51-24-13-11-23(12-14-24)19-26-37(50)44-16-7-9-29(44)33(48)39-22(2)34-42-27(20-53-34)31(46)40-25(15-18-52-5)36(49)45-17-8-10-30(45)35-43-28(21-54-35)32(47)41-26/h6,11-14,20-22,25-26,29-30H,1,7-10,15-19H2,2-5H3,(H,39,48)(H,40,46)(H,41,47)/t22-,25-,26-,29-,30-/m0/s1
InChIKey
UTNSRXPMIWKOSF-DMFYUYIISA-N
Compound name
(2S,8S,15S,18S,24S)-15-methyl-24-[[4-(2-methylbut-3-en-2-yloxy)phenyl]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

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.28228 257.6
[M+Na]+ 816.26422 261.8
[M-H]- 792.26772 256.0
[M+NH4]+ 811.30882 254.6
[M+K]+ 832.23816 259.6
[M+H-H2O]+ 776.27226 265.4
[M+HCOO]- 838.27320 244.8
[M+CH3COO]- 852.28885 256.8
[M+Na-2H]- 814.24967 240.8
[M]+ 793.27445 260.1
[M]- 793.27555 260.1
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.