CID 155802233

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]-3-(octanoylamino)-4-oxobutanoic acid

Structural Information

Molecular Formula
C51H74N10O12
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)CCCN=C(N)N)O)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C
InChI
InChI=1S/C51H74N10O12/c1-6-7-8-9-16-23-39(62)55-36(29-41(64)65)45(67)59-43-31(4)73-50(72)42(30(2)3)58-46(68)37(27-32-18-12-10-13-19-32)60(5)49(71)38(28-33-20-14-11-15-21-33)61-40(63)25-24-35(48(61)70)57-44(66)34(56-47(43)69)22-17-26-54-51(52)53/h10-15,18-21,30-31,34-38,40,42-43,63H,6-9,16-17,22-29H2,1-5H3,(H,55,62)(H,56,69)(H,57,66)(H,58,68)(H,59,67)(H,64,65)(H4,52,53,54)
InChIKey
NULOMZZHAMINRL-UHFFFAOYSA-N
Compound name
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]-3-(octanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1018.54877 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1019.5560 321.3
[M+Na]+ 1041.5380 320.6
[M-H]- 1017.5415 313.5
[M+NH4]+ 1036.5826 318.5
[M+K]+ 1057.5119 303.3
[M+H-H2O]+ 1001.5460 291.7
[M+HCOO]- 1063.5470 318.1
[M+CH3COO]- 1077.5626 319.9
[M+Na-2H]- 1039.5234 339.7
[M]+ 1018.5482 338.2
[M]- 1018.5493 338.2
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.