CID 139587513

Cyanopeptolin beta

Structural Information

Molecular Formula
C40H63N9O17S2
SMILES
CC[C@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=CC=C3)C)[C@@H](C)CC)O)CCCN=C(N)N)NC(=O)C(COS(=O)(=O)O)OS(=O)(=O)O)C
InChI
InChI=1S/C40H63N9O17S2/c1-7-21(3)30-39(57)65-23(5)31(47-35(53)28(66-68(61,62)63)20-64-67(58,59)60)36(54)44-25(15-12-18-43-40(41)42)33(51)45-26-16-17-29(50)49(37(26)55)32(22(4)8-2)38(56)48(6)27(34(52)46-30)19-24-13-10-9-11-14-24/h9-11,13-14,21-23,25-32,50H,7-8,12,15-20H2,1-6H3,(H,44,54)(H,45,51)(H,46,52)(H,47,53)(H4,41,42,43)(H,58,59,60)(H,61,62,63)/t21-,22-,23+,25-,26-,27-,28?,29+,30-,31-,32-/m0/s1
InChIKey
KBCHLKMABDZVKD-FHLQLJBGSA-N
Compound name
[1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxo-3-sulfooxypropan-2-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1005.37836 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1006.3856 291.4
[M+Na]+ 1028.3676 293.1
[M-H]- 1004.3711 285.2
[M+NH4]+ 1023.4122 289.8
[M+K]+ 1044.3415 273.9
[M+H-H2O]+ 988.37562 267.3
[M+HCOO]- 1050.3766 290.1
[M+CH3COO]- 1064.3922 292.6
[M+Na-2H]- 1026.3530 307.6
[M]+ 1005.3778 305.9
[M]- 1005.3789 305.9
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.