CID 476650

Sfnfpqit

Structural Information

Molecular Formula
C45H64N10O13
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](CC(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)N
InChI
InChI=1S/C45H64N10O13/c1-4-24(2)36(43(65)54-37(25(3)57)45(67)68)53-39(61)29(17-18-34(47)58)49-42(64)33-16-11-19-55(33)44(66)32(21-27-14-9-6-10-15-27)52-41(63)31(22-35(48)59)51-40(62)30(50-38(60)28(46)23-56)20-26-12-7-5-8-13-26/h5-10,12-15,24-25,28-33,36-37,56-57H,4,11,16-23,46H2,1-3H3,(H2,47,58)(H2,48,59)(H,49,64)(H,50,60)(H,51,62)(H,52,63)(H,53,61)(H,54,65)(H,67,68)/t24-,25+,28-,29-,30-,31-,32-,33-,36-,37-/m0/s1
InChIKey
OIZWGXQPZMBVCS-XEGUCXJZSA-N
Compound name
(2S,3R)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]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

1
Patents

952.46545 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.47273 303.0
[M+Na]+ 975.45467 296.7
[M-H]- 951.45817 310.0
[M+NH4]+ 970.49927 304.4
[M+K]+ 991.42861 297.7
[M+H-H2O]+ 935.46271 276.2
[M+HCOO]- 997.46365 303.7
[M+CH3COO]- 1011.4793 305.3
[M+Na-2H]- 973.44012 341.1
[M]+ 952.46490 340.7
[M]- 952.46600 340.7
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.