CID 171990405

Cyanopeptolin cp1036

Structural Information

Molecular Formula
C50H72N10O14
SMILES
CCCCCC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CCCN=C(N)N)O)CC3=CC=CC=C3)C)CC4=CC(=C(C=C4)OC)O)C(C)C)C
InChI
InChI=1S/C50H72N10O14/c1-7-8-10-17-38(62)54-33(26-40(64)65)44(67)58-42-28(4)74-49(72)41(27(2)3)57-45(68)34(24-30-18-20-37(73-6)36(61)25-30)59(5)48(71)35(23-29-14-11-9-12-15-29)60-39(63)21-19-32(47(60)70)56-43(66)31(55-46(42)69)16-13-22-53-50(51)52/h9,11-12,14-15,18,20,25,27-28,31-35,39,41-42,61,63H,7-8,10,13,16-17,19,21-24,26H2,1-6H3,(H,54,62)(H,55,69)(H,56,66)(H,57,68)(H,58,67)(H,64,65)(H4,51,52,53)
InChIKey
QURXBXAMQCTYFX-UHFFFAOYSA-N
Compound name
4-[[2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methyl]-4,11-dimethyl-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]-3-(hexanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1036.523 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1037.5303 321.8
[M+Na]+ 1059.5122 320.9
[M-H]- 1035.5157 314.5
[M+NH4]+ 1054.5568 319.0
[M+K]+ 1075.4862 303.7
[M+H-H2O]+ 1019.5203 293.3
[M+HCOO]- 1081.5212 318.6
[M+CH3COO]- 1095.5369 320.4
[M+Na-2H]- 1057.4977 340.9
[M]+ 1036.5225 336.4
[M]- 1036.5235 336.4
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.