CID 171990367

Cyanopeptolin cp1041

Structural Information

Molecular Formula
C54H71N7O14
SMILES
CCCCCCCC(=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=C(C=C3)O)O)CC4=CC=CC=C4)C)CC5=CC=C(C=C5)O)C(C)C)C
InChI
InChI=1S/C54H71N7O14/c1-6-7-8-9-13-16-43(64)55-40(30-45(66)67)49(69)59-47-32(4)75-54(74)46(31(2)3)58-50(70)41(28-35-19-23-37(63)24-20-35)60(5)53(73)42(29-33-14-11-10-12-15-33)61-44(65)26-25-38(52(61)72)56-48(68)39(57-51(47)71)27-34-17-21-36(62)22-18-34/h10-12,14-15,17-24,31-32,38-42,44,46-47,62-63,65H,6-9,13,16,25-30H2,1-5H3,(H,55,64)(H,56,68)(H,57,71)(H,58,70)(H,59,69)(H,66,67)
InChIKey
MXFDEOKOLACDNS-UHFFFAOYSA-N
Compound name
4-[[2-benzyl-21-hydroxy-5,15-bis[(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-(octanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1041.5059 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1042.5132 315.2
[M+Na]+ 1064.4951 317.7
[M-H]- 1040.4986 308.6
[M+NH4]+ 1059.5397 313.4
[M+K]+ 1080.4691 295.9
[M+H-H2O]+ 1024.5032 286.5
[M+HCOO]- 1086.5041 313.4
[M+CH3COO]- 1100.5198 315.4
[M+Na-2H]- 1062.4806 328.9
[M]+ 1041.5054 332.0
[M]- 1041.5064 332.0
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.