CID 146684815

Cyanopeptolin 997 a

Structural Information

Molecular Formula
C49H75N9O13
SMILES
CC1C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)NC(C(=O)O1)CC(C)C)CC3=CC=C(C=C3)O)C)CC(C)C)O)CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C4CCCN4C(=O)C
InChI
InChI=1S/C49H75N9O13/c1-25(2)21-34-43(64)52-33-17-19-40(62)58(47(33)68)38(23-27(5)6)48(69)56(9)37(24-30-12-14-31(60)15-13-30)45(66)54-35(22-26(3)4)49(70)71-28(7)41(46(67)53-34)55-42(63)32(16-18-39(50)61)51-44(65)36-11-10-20-57(36)29(8)59/h12-15,25-28,32-38,40-41,60,62H,10-11,16-24H2,1-9H3,(H2,50,61)(H,51,65)(H,52,64)(H,53,67)(H,54,66)(H,55,63)
InChIKey
ISFDOCSKWOKPKT-UHFFFAOYSA-N
Compound name
2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2,8,15-tris(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

997.54846 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 998.55574 315.9
[M+Na]+ 1020.5377 314.7
[M-H]- 996.54118 308.9
[M+NH4]+ 1015.5823 312.9
[M+K]+ 1036.5116 297.7
[M+H-H2O]+ 980.54572 287.2
[M+HCOO]- 1042.5467 312.7
[M+CH3COO]- 1056.5623 314.6
[M+Na-2H]- 1018.5231 327.4
[M]+ 997.54791 329.7
[M]- 997.54901 329.7
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.