CID 6851753

145594-25-8

Structural Information

Molecular Formula
C49H69N7O11
SMILES
C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC(=O)[C@H](CC(C)C)NCCCCCC(=O)N2CCOCCOC3=CC=CC=C3OCCOCC2)NC(=O)[C@H](CC4=CC=C(C=C4)O)N
InChI
InChI=1S/C49H69N7O11/c1-34(2)30-40(51-21-11-5-8-16-45(59)56-22-24-64-26-28-66-42-14-9-10-15-43(42)67-29-27-65-25-23-56)48(62)55-49(63)41(32-36-12-6-4-7-13-36)54-44(58)33-52-46(60)35(3)53-47(61)39(50)31-37-17-19-38(57)20-18-37/h4,6-7,9-10,12-15,17-20,34-35,39-41,51,57H,5,8,11,16,21-33,50H2,1-3H3,(H,52,60)(H,53,61)(H,54,58)(H,55,62,63)/t35-,39+,40+,41+/m1/s1
InChIKey
HBAVGRXBGAKIER-ROMCXMQBSA-N
Compound name
(2S)-N-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-4-methyl-2-[[6-oxo-6-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl)hexyl]amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

931.5055 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 932.51278 338.0
[M+Na]+ 954.49472 335.6
[M-H]- 930.49822 339.0
[M+NH4]+ 949.53932 338.6
[M+K]+ 970.46866 327.7
[M+H-H2O]+ 914.50276 312.5
[M+HCOO]- 976.50370 337.7
[M+CH3COO]- 990.51935 338.9
[M+Na-2H]- 952.48017 367.8
[M]+ 931.50495 373.4
[M]- 931.50605 373.4
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.