CID 146683667

Aestuaramide a

Structural Information

Molecular Formula
C40H51N7O6S3
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)OC(C)(C)C=C)CCSC
InChI
InChI=1S/C40H51N7O6S3/c1-7-40(4,5)53-25-14-12-24(13-15-25)20-27-39(52)46-17-8-10-30(46)35(50)45-32(23(2)3)37-44-29(22-56-37)33(48)41-26(16-19-54-6)38(51)47-18-9-11-31(47)36-43-28(21-55-36)34(49)42-27/h7,12-15,21-23,26-27,30-32H,1,8-11,16-20H2,2-6H3,(H,41,48)(H,42,49)(H,45,50)/t26-,27-,30-,31-,32-/m0/s1
InChIKey
YOYNSTWQXPGTNJ-SYUOHOBJSA-N
Compound name
(2S,8S,15S,18S,24S)-24-[[4-(2-methylbut-3-en-2-yloxy)phenyl]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

821.3063 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.31358 257.4
[M+Na]+ 844.29552 270.4
[M-H]- 820.29902 251.7
[M+NH4]+ 839.34012 259.6
[M+K]+ 860.26946 262.8
[M+H-H2O]+ 804.30356 269.9
[M+HCOO]- 866.30450 260.6
[M+CH3COO]- 880.32015 263.5
[M+Na-2H]- 842.28097 244.7
[M]+ 821.30575 276.8
[M]- 821.30685 276.8
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.