CID 146682046

Cyanopeptolin cp990

Structural Information

Molecular Formula
C49H70N10O12
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=CC=C4)C(C)C)C
InChI
InChI=1S/C49H70N10O12/c1-6-7-10-21-37(60)53-34(27-39(62)63)43(65)57-41-29(4)71-48(70)40(28(2)3)56-44(66)35(25-30-16-11-8-12-17-30)58(5)47(69)36(26-31-18-13-9-14-19-31)59-38(61)23-22-33(46(59)68)55-42(64)32(54-45(41)67)20-15-24-52-49(50)51/h8-9,11-14,16-19,28-29,32-36,38,40-41,61H,6-7,10,15,20-27H2,1-5H3,(H,53,60)(H,54,67)(H,55,64)(H,56,66)(H,57,65)(H,62,63)(H4,50,51,52)
InChIKey
HFRWIDDUABJXBW-UHFFFAOYSA-N
Compound name
4-[[2,5-dibenzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-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

990.51746 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 991.52474 316.0
[M+Na]+ 1013.5067 315.3
[M-H]- 989.51018 308.2
[M+NH4]+ 1008.5513 313.3
[M+K]+ 1029.4806 298.3
[M+H-H2O]+ 973.51472 286.6
[M+HCOO]- 1035.5157 313.0
[M+CH3COO]- 1049.5313 314.9
[M+Na-2H]- 1011.4921 334.3
[M]+ 990.51691 333.0
[M]- 990.51801 333.0
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

No patent data available for this compound.