CID 171990314

Cyanopeptolin 991

Structural Information

Molecular Formula
C39H61N9O17S2
SMILES
CC1C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)NC(C(=O)O1)C(C)C)CC3=CC=CC=C3)C)CC(C)C)O)CCCN=C(N)N)NC(=O)C(COS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C39H61N9O17S2/c1-20(2)17-27-37(55)47(6)26(18-23-11-8-7-9-12-23)33(51)45-30(21(3)4)38(56)64-22(5)31(46-34(52)28(65-67(60,61)62)19-63-66(57,58)59)35(53)43-24(13-10-16-42-39(40)41)32(50)44-25-14-15-29(49)48(27)36(25)54/h7-9,11-12,20-22,24-31,49H,10,13-19H2,1-6H3,(H,43,53)(H,44,50)(H,45,51)(H,46,52)(H4,40,41,42)(H,57,58,59)(H,60,61,62)
InChIKey
IDXQMJNDUWLOPO-UHFFFAOYSA-N
Compound name
[1-[[5-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-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

991.3627 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 992.36998 288.7
[M+Na]+ 1014.3519 290.4
[M-H]- 990.35542 282.5
[M+NH4]+ 1009.3965 287.1
[M+K]+ 1030.3259 271.3
[M+H-H2O]+ 974.35996 264.7
[M+HCOO]- 1036.3609 287.6
[M+CH3COO]- 1050.3766 290.0
[M+Na-2H]- 1012.3374 304.8
[M]+ 991.36215 303.3
[M]- 991.36325 303.3
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.