CID 155802363

N-[(2r,3s)-1-[[(2s,5s,8s,11r,12s,15s,18s,21r)-15-(3-amino-3-oxopropyl)-2-benzyl-8-[(2r)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide

Structural Information

Molecular Formula
C49H70N8O13
SMILES
CCCCCC(=O)N[C@H]([C@H](C)O)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CCC(=O)N)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)[C@H](C)CC)C
InChI
InChI=1S/C49H70N8O13/c1-7-9-11-16-38(61)53-41(28(4)58)45(65)55-42-29(5)70-49(69)40(27(3)8-2)54-44(64)35(25-31-17-19-32(59)20-18-31)56(6)48(68)36(26-30-14-12-10-13-15-30)57-39(62)24-22-34(47(57)67)52-43(63)33(51-46(42)66)21-23-37(50)60/h10,12-15,17-20,27-29,33-36,39-42,58-59,62H,7-9,11,16,21-26H2,1-6H3,(H2,50,60)(H,51,66)(H,52,63)(H,53,61)(H,54,64)(H,55,65)/t27-,28+,29-,33+,34+,35+,36+,39-,40+,41-,42+/m1/s1
InChIKey
UUCARZDTWSMEHB-IEZMLONRSA-N
Compound name
N-[(2R,3S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-2-benzyl-8-[(2R)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

978.5062 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.51348 311.8
[M+Na]+ 1001.4954 312.1
[M-H]- 977.49892 304.3
[M+NH4]+ 996.54002 309.2
[M+K]+ 1017.4694 292.5
[M+H-H2O]+ 961.50346 283.2
[M+HCOO]- 1023.5044 309.2
[M+CH3COO]- 1037.5201 311.3
[M+Na-2H]- 999.48087 327.0
[M]+ 978.50565 327.1
[M]- 978.50675 327.1
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.