CID 155802065

3-(butanoylamino)-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

Structural Information

Molecular Formula
C47H66N10O12
SMILES
CCCC(=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)CCCN=C(N)N)O)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C
InChI
InChI=1S/C47H66N10O12/c1-6-14-35(58)51-32(25-37(60)61)41(63)55-39-27(4)69-46(68)38(26(2)3)54-42(64)33(23-28-15-9-7-10-16-28)56(5)45(67)34(24-29-17-11-8-12-18-29)57-36(59)21-20-31(44(57)66)53-40(62)30(52-43(39)65)19-13-22-50-47(48)49/h7-12,15-18,26-27,30-34,36,38-39,59H,6,13-14,19-25H2,1-5H3,(H,51,58)(H,52,65)(H,53,62)(H,54,64)(H,55,63)(H,60,61)(H4,48,49,50)
InChIKey
GKSSZFHZBNEQFN-UHFFFAOYSA-N
Compound name
3-(butanoylamino)-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

962.48615 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 963.49343 310.7
[M+Na]+ 985.47537 310.0
[M-H]- 961.47887 302.9
[M+NH4]+ 980.51997 308.0
[M+K]+ 1001.4493 293.3
[M+H-H2O]+ 945.48341 281.5
[M+HCOO]- 1007.4844 307.9
[M+CH3COO]- 1021.5000 309.9
[M+Na-2H]- 983.46082 328.8
[M]+ 962.48560 327.8
[M]- 962.48670 327.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.