CID 171990441

Cyanopeptolin cp997

Structural Information

Molecular Formula
C52H67N7O13
SMILES
CCCCCC(=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/C52H67N7O13/c1-6-7-10-19-41(61)53-38(29-43(63)64)47(66)57-45-31(4)72-52(71)44(30(2)3)56-48(67)39(27-34-20-22-35(60)23-21-34)58(5)51(70)40(28-33-17-13-9-14-18-33)59-42(62)25-24-36(50(59)69)54-46(65)37(55-49(45)68)26-32-15-11-8-12-16-32/h8-9,11-18,20-23,30-31,36-40,42,44-45,60,62H,6-7,10,19,24-29H2,1-5H3,(H,53,61)(H,54,65)(H,55,68)(H,56,67)(H,57,66)(H,63,64)
InChIKey
UPXWNMLFTIQFHP-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-(hexanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

997.4797 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 998.48698 309.3
[M+Na]+ 1020.4689 312.0
[M-H]- 996.47242 302.6
[M+NH4]+ 1015.5135 307.6
[M+K]+ 1036.4429 290.2
[M+H-H2O]+ 980.47696 280.3
[M+HCOO]- 1042.4779 307.7
[M+CH3COO]- 1056.4936 309.9
[M+Na-2H]- 1018.4544 322.4
[M]+ 997.47915 327.1
[M]- 997.48025 327.1
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.