CID 146684814

Cyanopeptolin 1011

Structural Information

Molecular Formula
C50H77N9O13
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)CC(C)C)O)CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C4CCCN4C(=O)C
InChI
InChI=1S/C50H77N9O13/c1-26(2)22-35-44(64)53-34-18-20-41(62)59(48(34)68)39(24-28(5)6)49(69)57(9)38(25-31-13-15-32(71-10)16-14-31)46(66)55-36(23-27(3)4)50(70)72-29(7)42(47(67)54-35)56-43(63)33(17-19-40(51)61)52-45(65)37-12-11-21-58(37)30(8)60/h13-16,26-29,33-39,41-42,62H,11-12,17-25H2,1-10H3,(H2,51,61)(H,52,65)(H,53,64)(H,54,67)(H,55,66)(H,56,63)
InChIKey
BSDLLWKMEPXEAP-UHFFFAOYSA-N
Compound name
2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[21-hydroxy-5-[(4-methoxyphenyl)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

1011.5641 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1012.5714 319.5
[M+Na]+ 1034.5533 318.5
[M-H]- 1010.5568 312.7
[M+NH4]+ 1029.5979 316.6
[M+K]+ 1050.5273 300.6
[M+H-H2O]+ 994.56136 290.9
[M+HCOO]- 1056.5623 316.3
[M+CH3COO]- 1070.5780 318.2
[M+Na-2H]- 1032.5388 331.0
[M]+ 1011.5636 333.7
[M]- 1011.5646 333.7
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.