CID 476660

Sftfpqit

Structural Information

Molecular Formula
C45H65N9O13
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)N
InChI
InChI=1S/C45H65N9O13/c1-5-24(2)35(42(63)53-37(26(4)57)45(66)67)51-39(60)30(18-19-34(47)58)48-41(62)33-17-12-20-54(33)44(65)32(22-28-15-10-7-11-16-28)50-43(64)36(25(3)56)52-40(61)31(49-38(59)29(46)23-55)21-27-13-8-6-9-14-27/h6-11,13-16,24-26,29-33,35-37,55-57H,5,12,17-23,46H2,1-4H3,(H2,47,58)(H,48,62)(H,49,59)(H,50,64)(H,51,60)(H,52,61)(H,53,63)(H,66,67)/t24-,25+,26+,29-,30-,31-,32-,33-,35-,36-,37-/m0/s1
InChIKey
GGIFDDXBNJSUSO-WNGIYMBZSA-N
Compound name
(2S,3R)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

939.47015 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 940.47743 300.8
[M+Na]+ 962.45937 295.2
[M-H]- 938.46287 308.0
[M+NH4]+ 957.50397 302.5
[M+K]+ 978.43331 295.1
[M+H-H2O]+ 922.46741 274.1
[M+HCOO]- 984.46835 301.9
[M+CH3COO]- 998.48400 303.6
[M+Na-2H]- 960.44482 337.8
[M]+ 939.46960 339.3
[M]- 939.47070 339.3
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.