CID 171990428

Cyanopeptolin cp907

Structural Information

Molecular Formula
C45H61N7O13
SMILES
CC1C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)NC(C(=O)O1)C(C)C)CC3=CC=C(C=C3)O)C)CC4=CC=CC=C4)O)CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C
InChI
InChI=1S/C45H61N7O13/c1-23(2)19-31-39(58)47-30-17-18-35(55)52(43(30)62)34(21-27-11-9-8-10-12-27)44(63)51(7)33(20-28-13-15-29(54)16-14-28)41(60)49-37(24(3)4)45(64)65-25(5)38(42(61)48-31)50-40(59)32(22-36(56)57)46-26(6)53/h8-16,23-25,30-35,37-38,54-55H,17-22H2,1-7H3,(H,46,53)(H,47,58)(H,48,61)(H,49,60)(H,50,59)(H,56,57)
InChIKey
SJJIYICJCLUDSB-UHFFFAOYSA-N
Compound name
3-acetamido-4-[[2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)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]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

907.43274 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.44002 298.4
[M+Na]+ 930.42196 299.4
[M-H]- 906.42546 291.2
[M+NH4]+ 925.46656 296.1
[M+K]+ 946.39590 278.4
[M+H-H2O]+ 890.43000 270.5
[M+HCOO]- 952.43094 296.5
[M+CH3COO]- 966.44659 298.9
[M+Na-2H]- 928.40741 311.4
[M]+ 907.43219 313.5
[M]- 907.43329 313.5
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.