CID 23655167

Planktocyclin

Structural Information

Molecular Formula
C39H60N8O8S
SMILES
CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1)C(C)C)CC3=CC=CC=C3)CCSC)C(C)C
InChI
InChI=1S/C39H60N8O8S/c1-22(2)18-27-36(52)46-32(23(3)4)38(54)43-26(15-17-56-7)35(51)44-28(19-25-12-9-8-10-13-25)34(50)40-21-31(49)45-33(24(5)6)39(55)47-16-11-14-29(47)37(53)41-20-30(48)42-27/h8-10,12-13,22-24,26-29,32-33H,11,14-21H2,1-7H3,(H,40,50)(H,41,53)(H,42,48)(H,43,54)(H,44,51)(H,45,49)(H,46,52)/t26-,27-,28-,29-,32-,33-/m0/s1
InChIKey
ZMRRRONVXWEVSB-ODNAPOIPSA-N
Compound name
(3S,9S,12S,15S,18S,24S)-9-benzyl-18-(2-methylpropyl)-12-(2-methylsulfanylethyl)-3,15-di(propan-2-yl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

800.4255 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.43278 269.5
[M+Na]+ 823.41472 273.7
[M-H]- 799.41822 256.2
[M+NH4]+ 818.45932 265.8
[M+K]+ 839.38866 250.8
[M+H-H2O]+ 783.42276 238.5
[M+HCOO]- 845.42370 266.8
[M+CH3COO]- 859.43935 269.9
[M+Na-2H]- 821.40017 264.5
[M]+ 800.42495 276.4
[M]- 800.42605 276.4
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