CID 146684818

Cyanopeptolin 983

Structural Information

Molecular Formula
C48H73N9O13
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=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/C48H73N9O13/c1-24(2)22-33-42(62)51-32-18-20-37(60)57(46(32)66)40(26(5)6)47(67)55(9)35(23-29-13-15-30(69-10)16-14-29)44(64)53-38(25(3)4)48(68)70-27(7)39(45(65)52-33)54-41(61)31(17-19-36(49)59)50-43(63)34-12-11-21-56(34)28(8)58/h13-16,24-27,31-35,37-40,60H,11-12,17-23H2,1-10H3,(H2,49,59)(H,50,63)(H,51,62)(H,52,65)(H,53,64)(H,54,61)
InChIKey
KJTDXXKIDVOXOH-UHFFFAOYSA-N
Compound name
2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2,8-di(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

983.5328 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 984.54008 314.3
[M+Na]+ 1006.5220 313.3
[M-H]- 982.52552 307.5
[M+NH4]+ 1001.5666 311.5
[M+K]+ 1022.4960 295.7
[M+H-H2O]+ 966.53006 285.9
[M+HCOO]- 1028.5310 311.3
[M+CH3COO]- 1042.5467 313.3
[M+Na-2H]- 1004.5075 325.6
[M]+ 983.53225 328.6
[M]- 983.53335 328.6
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.