CID 155802150

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

Structural Information

Molecular Formula
C45H59N7O10
SMILES
CC[C@@H](C)[C@H]1C(=O)NC(C(=O)N(C(C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)CC3=CC=CC=C3)C)C)CCC4=CC=C(C=C4)O
InChI
InChI=1S/C45H59N7O10/c1-5-27(2)38-42(58)47-35(23-18-29-14-19-32(53)20-15-29)43(59)52(4)28(3)39(55)48-36(25-30-11-7-6-8-12-30)40(56)46-24-10-9-13-34(41(57)51-38)49-45(62)50-37(44(60)61)26-31-16-21-33(54)22-17-31/h6-8,11-12,14-17,19-22,27-28,34-38,53-54H,5,9-10,13,18,23-26H2,1-4H3,(H,46,56)(H,47,58)(H,48,55)(H,51,57)(H,60,61)(H2,49,50,62)/t27-,28?,34-,35?,36+,37+,38+/m1/s1
InChIKey
KCAKUFQSCADGHZ-TXKNDHRYSA-N
Compound name
(2S)-2-[[(3S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

857.4323 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.43958 287.4
[M+Na]+ 880.42152 291.8
[M-H]- 856.42502 279.7
[M+NH4]+ 875.46612 285.8
[M+K]+ 896.39546 269.6
[M+H-H2O]+ 840.42956 254.9
[M+HCOO]- 902.43050 286.3
[M+CH3COO]- 916.44615 289.0
[M+Na-2H]- 878.40697 298.4
[M]+ 857.43175 304.5
[M]- 857.43285 304.5
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.