CID 5462471

Damgo

Structural Information

Molecular Formula
C26H35N5O6
SMILES
C[C@H](C(=O)NCC(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)NCCO)NC(=O)[C@H](CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
InChIKey
HPZJMUBDEAMBFI-WTNAPCKOSA-N
Compound name
(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2940
References

4998
Patents

513.2587 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.26598 224.2
[M+Na]+ 536.24792 219.6
[M-H]- 512.25142 226.9
[M+NH4]+ 531.29252 226.2
[M+K]+ 552.22186 220.7
[M+H-H2O]+ 496.25596 213.4
[M+HCOO]- 558.25690 241.3
[M+CH3COO]- 572.27255 257.0
[M+Na-2H]- 534.23337 217.8
[M]+ 513.25815 221.7
[M]- 513.25925 221.7
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

patents stripe