CID 171990352

Cyanopeptolin 972 c

Structural Information

Molecular Formula
C48H76N8O13
SMILES
CCCCCC(=O)NC(CCC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CCCCN)O)CC(C)C)C)CC3=CC=C(C=C3)O)CC(C)C)C
InChI
InChI=1S/C48H76N8O13/c1-8-9-10-14-38(58)50-33(20-22-40(60)61)43(63)54-41-29(6)69-48(68)35(24-27(2)3)53-44(64)36(26-30-15-17-31(57)18-16-30)55(7)47(67)37(25-28(4)5)56-39(59)21-19-34(46(56)66)52-42(62)32(51-45(41)65)13-11-12-23-49/h15-18,27-29,32-37,39,41,57,59H,8-14,19-26,49H2,1-7H3,(H,50,58)(H,51,65)(H,52,62)(H,53,64)(H,54,63)(H,60,61)
InChIKey
LKVGNMOTQVAPOW-UHFFFAOYSA-N
Compound name
5-[[15-(4-aminobutyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2,8-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(hexanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

972.55316 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.56044 314.5
[M+Na]+ 995.54238 313.4
[M-H]- 971.54588 305.9
[M+NH4]+ 990.58698 311.0
[M+K]+ 1011.5163 294.1
[M+H-H2O]+ 955.55042 287.0
[M+HCOO]- 1017.5514 311.0
[M+CH3COO]- 1031.5670 313.1
[M+Na-2H]- 993.52783 329.5
[M]+ 972.55261 325.1
[M]- 972.55371 325.1
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.