CID 171990394

Cyanopeptolin cp991

Structural Information

Molecular Formula
C51H73N7O13
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)CC(C)C)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
InChI
InChI=1S/C51H73N7O13/c1-8-9-10-11-15-18-40(60)52-37(28-42(62)63)46(65)56-44-31(6)71-51(70)43(30(4)5)55-47(66)38(26-33-19-21-34(59)22-20-33)57(7)50(69)39(27-32-16-13-12-14-17-32)58-41(61)24-23-35(49(58)68)53-45(64)36(25-29(2)3)54-48(44)67/h12-14,16-17,19-22,29-31,35-39,41,43-44,59,61H,8-11,15,18,23-28H2,1-7H3,(H,52,60)(H,53,64)(H,54,67)(H,55,66)(H,56,65)(H,62,63)
InChIKey
PKEBCVLTOYIVSQ-UHFFFAOYSA-N
Compound name
4-[[2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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

991.5266 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 992.53388 314.1
[M+Na]+ 1014.5158 315.2
[M-H]- 990.51932 307.0
[M+NH4]+ 1009.5604 311.7
[M+K]+ 1030.4898 293.3
[M+H-H2O]+ 974.52386 285.7
[M+HCOO]- 1036.5248 311.7
[M+CH3COO]- 1050.5405 313.8
[M+Na-2H]- 1012.5013 327.7
[M]+ 991.52605 329.2
[M]- 991.52715 329.2
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.