CID 171990309

Aestuaramide c

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)O)CC=C(C)C)CCSC
InChI
InChI=1S/C40H51N7O6S3/c1-22(2)10-12-25-18-24(11-13-32(25)48)19-27-40(53)46-15-6-8-30(46)36(51)45-33(23(3)4)38-44-29(21-56-38)34(49)41-26(14-17-54-5)39(52)47-16-7-9-31(47)37-43-28(20-55-37)35(50)42-27/h10-11,13,18,20-21,23,26-27,30-31,33,48H,6-9,12,14-17,19H2,1-5H3,(H,41,49)(H,42,50)(H,45,51)/t26-,27-,30-,31-,33-/m0/s1
InChIKey
HXGYXMTYIQGZFY-XREZIIKOSA-N
Compound name
(2S,8S,15S,18S,24S)-24-[[4-hydroxy-3-(3-methylbut-2-enyl)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

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.31358 254.9
[M+Na]+ 844.29552 267.4
[M-H]- 820.29902 249.6
[M+NH4]+ 839.34012 257.3
[M+K]+ 860.26946 255.2
[M+H-H2O]+ 804.30356 233.1
[M+HCOO]- 866.30450 258.3
[M+CH3COO]- 880.32015 261.2
[M+Na-2H]- 842.28097 244.1
[M]+ 821.30575 276.5
[M]- 821.30685 276.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.