CID 171990423

Cyanopeptolin cp965b

Structural Information

Molecular Formula
C48H67N7O14
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)CC(C)C)O)CC3=CC=CC=C3)C)CC4=CC(=C(C=C4)OC)O)C(C)C)C
InChI
InChI=1S/C48H67N7O14/c1-9-13-37(57)49-32(24-39(59)60)43(62)53-41-27(6)69-48(67)40(26(4)5)52-44(63)33(22-29-16-18-36(68-8)35(56)23-29)54(7)47(66)34(21-28-14-11-10-12-15-28)55-38(58)19-17-30(46(55)65)50-42(61)31(20-25(2)3)51-45(41)64/h10-12,14-16,18,23,25-27,30-34,38,40-41,56,58H,9,13,17,19-22,24H2,1-8H3,(H,49,57)(H,50,61)(H,51,64)(H,52,63)(H,53,62)(H,59,60)
InChIKey
SDGIYTDKMQNSBN-UHFFFAOYSA-N
Compound name
4-[[2-benzyl-21-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)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-(butanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

965.4746 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 966.48188 308.5
[M+Na]+ 988.46382 309.4
[M-H]- 964.46732 301.6
[M+NH4]+ 983.50842 306.1
[M+K]+ 1004.4378 287.7
[M+H-H2O]+ 948.47186 280.9
[M+HCOO]- 1010.4728 306.3
[M+CH3COO]- 1024.4885 308.5
[M+Na-2H]- 986.44927 322.0
[M]+ 965.47405 322.8
[M]- 965.47515 322.8
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.