CID 155802068

Methyl 2-[[(3s,6s,9s,12s,15r)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoate

Structural Information

Molecular Formula
C42H62N10O9
SMILES
C[C@H]1C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C)CCC2=CC=C(C=C2)O)C(C)C)NC(=O)NC(CCCN=C(N)N)C(=O)OC)CC3=CC=CC=C3
InChI
InChI=1S/C42H62N10O9/c1-25(2)34-38(57)47-31(21-18-27-16-19-29(53)20-17-27)39(58)52(4)26(3)35(54)48-33(24-28-12-7-6-8-13-28)36(55)45-22-10-9-14-30(37(56)51-34)49-42(60)50-32(40(59)61-5)15-11-23-46-41(43)44/h6-8,12-13,16-17,19-20,25-26,30-34,53H,9-11,14-15,18,21-24H2,1-5H3,(H,45,55)(H,47,57)(H,48,54)(H,51,56)(H4,43,44,46)(H2,49,50,60)/t26-,30+,31-,32?,33-,34-/m0/s1
InChIKey
GNKSRNVMNRVEML-ZCVHTXOTSA-N
Compound name
methyl 2-[[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

850.47015 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.47743 295.8
[M+Na]+ 873.45937 297.1
[M-H]- 849.46287 287.1
[M+NH4]+ 868.50397 293.3
[M+K]+ 889.43331 279.0
[M+H-H2O]+ 833.46741 263.1
[M+HCOO]- 895.46835 293.5
[M+CH3COO]- 909.48400 295.9
[M+Na-2H]- 871.44482 311.7
[M]+ 850.46960 313.4
[M]- 850.47070 313.4
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.