CID 171990373

Cyanopeptolin cp957

Structural Information

Molecular Formula
C48H59N7O14
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)O)C)CC4=CC=CC=C4)O)CC5=CC=C(C=C5)O)NC(=O)C(CC(=O)O)NC(=O)C
InChI
InChI=1S/C48H59N7O14/c1-25(2)40-48(68)69-26(3)41(53-43(63)35(24-39(60)61)49-27(4)56)45(65)51-34(21-29-11-15-31(57)16-12-29)42(62)50-33-19-20-38(59)55(46(33)66)37(23-28-9-7-6-8-10-28)47(67)54(5)36(44(64)52-40)22-30-13-17-32(58)18-14-30/h6-18,25-26,33-38,40-41,57-59H,19-24H2,1-5H3,(H,49,56)(H,50,62)(H,51,65)(H,52,64)(H,53,63)(H,60,61)
InChIKey
NUAPNXIGKXFVNB-UHFFFAOYSA-N
Compound name
3-acetamido-4-[[2-benzyl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)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

957.412 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 958.41928 299.8
[M+Na]+ 980.40122 302.3
[M-H]- 956.40472 293.2
[M+NH4]+ 975.44582 298.1
[M+K]+ 996.37516 281.3
[M+H-H2O]+ 940.40926 271.6
[M+HCOO]- 1002.4102 298.4
[M+CH3COO]- 1016.4259 300.8
[M+Na-2H]- 978.38667 312.9
[M]+ 957.41145 316.6
[M]- 957.41255 316.6
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.