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

1
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

patents stripe