CID 171990371

Cyanopeptolin cp934

Structural Information

Molecular Formula
C45H62N10O12
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=CC=C3)C)CC4=CC=CC=C4)O)CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)C
InChI
InChI=1S/C45H62N10O12/c1-24(2)36-44(66)67-25(3)37(53-39(61)31(23-35(58)59)49-26(4)56)41(63)50-29(17-12-20-48-45(46)47)38(60)51-30-18-19-34(57)55(42(30)64)33(22-28-15-10-7-11-16-28)43(65)54(5)32(40(62)52-36)21-27-13-8-6-9-14-27/h6-11,13-16,24-25,29-34,36-37,57H,12,17-23H2,1-5H3,(H,49,56)(H,50,63)(H,51,60)(H,52,62)(H,53,61)(H,58,59)(H4,46,47,48)
InChIKey
NLVKFRJRFBSZAN-UHFFFAOYSA-N
Compound name
3-acetamido-4-[[2,5-dibenzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-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]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

934.4549 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.46218 305.5
[M+Na]+ 957.44412 304.7
[M-H]- 933.44762 297.5
[M+NH4]+ 952.48872 302.7
[M+K]+ 973.41806 288.2
[M+H-H2O]+ 917.45216 276.3
[M+HCOO]- 979.45310 302.8
[M+CH3COO]- 993.46875 304.9
[M+Na-2H]- 955.42957 323.3
[M]+ 934.45435 322.6
[M]- 934.45545 322.6
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.