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

literature stripe

Patent stripe

patents stripe