CID 171990436

Cyanopeptolin cp955

Structural Information

Molecular Formula
C49H61N7O13
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)CC4=CC=CC=C4)O)CC5=CC=CC=C5)NC(=O)C(CC(=O)O)NC(=O)C
InChI
InChI=1S/C49H61N7O13/c1-27(2)41-49(67)69-28(3)42(54-44(62)36(26-40(59)60)50-29(4)57)46(64)52-35(23-30-13-9-7-10-14-30)43(61)51-34-21-22-39(58)56(47(34)65)38(25-31-15-11-8-12-16-31)48(66)55(5)37(45(63)53-41)24-32-17-19-33(68-6)20-18-32/h7-20,27-28,34-39,41-42,58H,21-26H2,1-6H3,(H,50,57)(H,51,61)(H,52,64)(H,53,63)(H,54,62)(H,59,60)
InChIKey
UDEXOHUWPQIMNY-UHFFFAOYSA-N
Compound name
3-acetamido-4-[[2,15-dibenzyl-21-hydroxy-5-[(4-methoxyphenyl)methyl]-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]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

955.43274 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 956.44002 303.3
[M+Na]+ 978.42196 306.0
[M-H]- 954.42546 296.6
[M+NH4]+ 973.46656 301.6
[M+K]+ 994.39590 283.9
[M+H-H2O]+ 938.43000 274.5
[M+HCOO]- 1000.4309 301.9
[M+CH3COO]- 1014.4466 304.2
[M+Na-2H]- 976.40741 315.8
[M]+ 955.43219 321.4
[M]- 955.43329 321.4
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.