CID 476705

Sfnyppit

Structural Information

Molecular Formula
C45H63N9O13
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CO)N
InChI
InChI=1S/C45H63N9O13/c1-4-24(2)36(42(63)52-37(25(3)56)45(66)67)51-41(62)33-12-8-18-53(33)44(65)34-13-9-19-54(34)43(64)32(21-27-14-16-28(57)17-15-27)50-40(61)31(22-35(47)58)49-39(60)30(48-38(59)29(46)23-55)20-26-10-6-5-7-11-26/h5-7,10-11,14-17,24-25,29-34,36-37,55-57H,4,8-9,12-13,18-23,46H2,1-3H3,(H2,47,58)(H,48,59)(H,49,60)(H,50,61)(H,51,62)(H,52,63)(H,66,67)/t24-,25+,29-,30-,31-,32-,33-,34-,36-,37-/m0/s1
InChIKey
HSNWEBYBZAWRMH-IXZFBDPMSA-N
Compound name
(2S,3R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

937.4545 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 938.46178 296.9
[M+Na]+ 960.44372 292.8
[M-H]- 936.44722 302.9
[M+NH4]+ 955.48832 298.7
[M+K]+ 976.41766 294.6
[M+H-H2O]+ 920.45176 270.3
[M+HCOO]- 982.45270 298.2
[M+CH3COO]- 996.46835 300.0
[M+Na-2H]- 958.42917 327.1
[M]+ 937.45395 333.2
[M]- 937.45505 333.2
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.