CID 49767770

2-[[(5s)-5-(benzyloxycarbonylamino)-6-[[6-[[(1s)-1-benzyloxycarbonyl-5-[(2-carboxy-3-hydroxy-benzoyl)amino]pentyl]amino]-6-oxo-hexyl]amino]-6-oxo-hexyl]carbamoyl]-6-hydroxy-benzoic acid

Structural Information

Molecular Formula
C49H57N5O14
SMILES
C1=CC=C(C=C1)COC(=O)[C@H](CCCCNC(=O)C2=C(C(=CC=C2)O)C(=O)O)NC(=O)CCCCCNC(=O)[C@H](CCCCNC(=O)C3=C(C(=CC=C3)O)C(=O)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C49H57N5O14/c55-38-24-14-20-34(41(38)46(61)62)43(58)50-28-12-9-22-36(54-49(66)68-31-33-18-6-2-7-19-33)45(60)52-27-11-3-8-26-40(57)53-37(48(65)67-30-32-16-4-1-5-17-32)23-10-13-29-51-44(59)35-21-15-25-39(56)42(35)47(63)64/h1-2,4-7,14-21,24-25,36-37,55-56H,3,8-13,22-23,26-31H2,(H,50,58)(H,51,59)(H,52,60)(H,53,57)(H,54,66)(H,61,62)(H,63,64)/t36-,37-/m0/s1
InChIKey
NMQYBLHJJYREGC-BCRBLDSWSA-N
Compound name
2-[[(5S)-6-[[6-[[(2S)-6-[(2-carboxy-3-hydroxybenzoyl)amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-6-oxohexyl]amino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoyl]-6-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

939.3902 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 940.39748 297.1
[M+Na]+ 962.37942 299.1
[M-H]- 938.38292 302.3
[M+NH4]+ 957.42402 300.3
[M+K]+ 978.35336 290.5
[M+H-H2O]+ 922.38746 273.4
[M+HCOO]- 984.38840 300.4
[M+CH3COO]- 998.40405 302.6
[M+Na-2H]- 960.36487 330.1
[M]+ 939.38965 332.8
[M]- 939.39075 332.8
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.