CID 50900767

Scytonemide b

Structural Information

Molecular Formula
C39H53N7O12
SMILES
CCCCCC1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(=O)O)CCCNC(=O)N)CC2=CC=C(C=C2)O)CC3=CC=CC=C3)CO
InChI
InChI=1S/C39H53N7O12/c1-2-3-5-11-26-20-32(49)42-31(22-47)37(55)45-28(18-23-9-6-4-7-10-23)36(54)44-29(19-24-13-15-25(48)16-14-24)35(53)43-27(12-8-17-41-39(40)57)34(52)46-30(21-33(50)51)38(56)58-26/h4,6-7,9-10,13-16,26-31,47-48H,2-3,5,8,11-12,17-22H2,1H3,(H,42,49)(H,43,53)(H,44,54)(H,45,55)(H,46,52)(H,50,51)(H3,40,41,57)/t26?,27-,28+,29+,30+,31+/m1/s1
InChIKey
ONZIPRUJMWNLDH-REVKYEQOSA-N
Compound name
2-[(3S,6R,9S,12S,15S)-12-benzyl-6-[3-(carbamoylamino)propyl]-15-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17-hexaoxo-19-pentyl-1-oxa-4,7,10,13,16-pentazacyclononadec-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

811.37524 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.38252 278.2
[M+Na]+ 834.36446 279.7
[M-H]- 810.36796 267.1
[M+NH4]+ 829.40906 274.8
[M+K]+ 850.33840 261.4
[M+H-H2O]+ 794.37250 249.6
[M+HCOO]- 856.37344 275.6
[M+CH3COO]- 870.38909 278.6
[M+Na-2H]- 832.34991 287.3
[M]+ 811.37469 284.6
[M]- 811.37579 284.6
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.