CID 146684816

Cyanopeptolin 997 b

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)OC)C)C(C)C)O)CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C4CCCN4C(=O)C
InChI
InChI=1S/C49H75N9O13/c1-25(2)22-34-43(63)52-33-18-20-39(61)58(47(33)67)41(27(5)6)48(68)56(9)37(24-30-13-15-31(70-10)16-14-30)45(65)54-35(23-26(3)4)49(69)71-28(7)40(46(66)53-34)55-42(62)32(17-19-38(50)60)51-44(64)36-12-11-21-57(36)29(8)59/h13-16,25-28,32-37,39-41,61H,11-12,17-24H2,1-10H3,(H2,50,60)(H,51,64)(H,52,63)(H,53,66)(H,54,65)(H,55,62)
InChIKey
SXHHUANHHDDXLK-UHFFFAOYSA-N
Compound name
2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-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 316.9
[M+Na]+ 1020.5377 315.9
[M-H]- 996.54118 310.1
[M+NH4]+ 1015.5823 314.0
[M+K]+ 1036.5116 298.2
[M+H-H2O]+ 980.54572 288.4
[M+HCOO]- 1042.5467 313.8
[M+CH3COO]- 1056.5623 315.7
[M+Na-2H]- 1018.5231 328.3
[M]+ 997.54791 331.1
[M]- 997.54901 331.1
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.