CID 171990348

Cyanopeptolin cp1036c

Structural Information

Molecular Formula
C54H68N8O13
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=CNC4=CC=CC=C43)O)CC5=CC=CC=C5)C)CC6=CC=C(C=C6)O)C(C)C)C
InChI
InChI=1S/C54H68N8O13/c1-6-7-9-18-43(64)56-40(28-45(66)67)49(69)60-47-31(4)75-54(74)46(30(2)3)59-50(70)41(25-33-19-21-35(63)22-20-33)61(5)53(73)42(26-32-14-10-8-11-15-32)62-44(65)24-23-38(52(62)72)57-48(68)39(58-51(47)71)27-34-29-55-37-17-13-12-16-36(34)37/h8,10-17,19-22,29-31,38-42,44,46-47,55,63,65H,6-7,9,18,23-28H2,1-5H3,(H,56,64)(H,57,68)(H,58,71)(H,59,70)(H,60,69)(H,66,67)
InChIKey
LADLRWTUCTVHFP-UHFFFAOYSA-N
Compound name
4-[[2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-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]-3-(hexanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1036.4906 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1037.4979 305.8
[M+Na]+ 1059.4798 309.7
[M-H]- 1035.4833 299.3
[M+NH4]+ 1054.5244 304.7
[M+K]+ 1075.4538 291.0
[M+H-H2O]+ 1019.4879 277.3
[M+HCOO]- 1081.4888 304.7
[M+CH3COO]- 1095.5045 306.8
[M+Na-2H]- 1057.4653 313.8
[M]+ 1036.4901 325.4
[M]- 1036.4911 325.4
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.