CID 476659

Synfpqit

Structural Information

Molecular Formula
C45H64N10O14
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=C(C=C3)O)NC(=O)[C@H](CO)N
InChI
InChI=1S/C45H64N10O14/c1-4-23(2)36(43(66)54-37(24(3)57)45(68)69)53-39(62)29(16-17-34(47)59)49-42(65)33-11-8-18-55(33)44(67)32(20-25-9-6-5-7-10-25)52-41(64)31(21-35(48)60)51-40(63)30(50-38(61)28(46)22-56)19-26-12-14-27(58)15-13-26/h5-7,9-10,12-15,23-24,28-33,36-37,56-58H,4,8,11,16-22,46H2,1-3H3,(H2,47,59)(H2,48,60)(H,49,65)(H,50,61)(H,51,63)(H,52,64)(H,53,62)(H,54,66)(H,68,69)/t23-,24+,28-,29-,30-,31-,32-,33-,36-,37-/m0/s1
InChIKey
YMTSVPGWWZGPBV-XVGKUSSJSA-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-(4-hydroxyphenyl)propanoyl]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

0
Patents

968.4603 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.46758 305.7
[M+Na]+ 991.44952 298.9
[M-H]- 967.45302 312.7
[M+NH4]+ 986.49412 306.8
[M+K]+ 1007.4235 300.2
[M+H-H2O]+ 951.45756 278.9
[M+HCOO]- 1013.4585 306.0
[M+CH3COO]- 1027.4742 307.6
[M+Na-2H]- 989.43497 343.8
[M]+ 968.45975 340.6
[M]- 968.46085 340.6
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.