CID 171990403

Cyanopeptolin cp1025b

Structural Information

Molecular Formula
C54H71N7O13
SMILES
CCCCCCCC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CC3=CC=CC=C3)O)CC4=CC=CC=C4)C)CC5=CC=C(C=C5)O)C(C)C)C
InChI
InChI=1S/C54H71N7O13/c1-6-7-8-9-16-21-43(63)55-40(31-45(65)66)49(68)59-47-33(4)74-54(73)46(32(2)3)58-50(69)41(29-36-22-24-37(62)25-23-36)60(5)53(72)42(30-35-19-14-11-15-20-35)61-44(64)27-26-38(52(61)71)56-48(67)39(57-51(47)70)28-34-17-12-10-13-18-34/h10-15,17-20,22-25,32-33,38-42,44,46-47,62,64H,6-9,16,21,26-31H2,1-5H3,(H,55,63)(H,56,67)(H,57,70)(H,58,69)(H,59,68)(H,65,66)
InChIKey
QNDHRCCVJZIYQH-UHFFFAOYSA-N
Compound name
4-[[2,15-dibenzyl-21-hydroxy-5-[(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]-3-(octanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1025.511 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1026.5183 314.4
[M+Na]+ 1048.5002 317.2
[M-H]- 1024.5037 307.7
[M+NH4]+ 1043.5448 312.7
[M+K]+ 1064.4742 295.0
[M+H-H2O]+ 1008.5083 285.3
[M+HCOO]- 1070.5092 312.7
[M+CH3COO]- 1084.5249 314.7
[M+Na-2H]- 1046.4857 327.7
[M]+ 1025.5105 332.2
[M]- 1025.5115 332.2
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.