CID 171990429

Cyanopeptolin cp992d

Structural Information

Molecular Formula
C52H64N8O12
SMILES
CCCC(=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=CNC4=CC=CC=C43)O)CC5=CC=CC=C5)C)CC6=CC=CC=C6)C(C)C)C
InChI
InChI=1S/C52H64N8O12/c1-6-15-41(61)54-38(27-43(63)64)47(66)58-45-30(4)72-52(71)44(29(2)3)57-48(67)39(24-31-16-9-7-10-17-31)59(5)51(70)40(25-32-18-11-8-12-19-32)60-42(62)23-22-36(50(60)69)55-46(65)37(56-49(45)68)26-33-28-53-35-21-14-13-20-34(33)35/h7-14,16-21,28-30,36-40,42,44-45,53,62H,6,15,22-27H2,1-5H3,(H,54,61)(H,55,65)(H,56,68)(H,57,67)(H,58,66)(H,63,64)
InChIKey
SPEOUEMVMQOBMV-UHFFFAOYSA-N
Compound name
3-(butanoylamino)-4-[[2,5-dibenzyl-21-hydroxy-15-(1H-indol-3-ylmethyl)-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

992.46436 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.47164 299.3
[M+Na]+ 1015.4536 303.3
[M-H]- 991.45708 292.6
[M+NH4]+ 1010.4982 298.3
[M+K]+ 1031.4275 284.6
[M+H-H2O]+ 975.46162 270.5
[M+HCOO]- 1037.4626 298.5
[M+CH3COO]- 1051.4782 300.7
[M+Na-2H]- 1013.4390 306.7
[M]+ 992.46381 319.9
[M]- 992.46491 319.9
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.