CID 476682

Sqnypieq

Structural Information

Molecular Formula
C42H63N11O16
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)N
InChI
InChI=1S/C42H63N11O16/c1-3-20(2)34(40(66)48-25(12-15-33(59)60)36(62)49-26(42(68)69)11-14-31(45)57)52-39(65)29-5-4-16-53(29)41(67)28(17-21-6-8-22(55)9-7-21)51-38(64)27(18-32(46)58)50-37(63)24(10-13-30(44)56)47-35(61)23(43)19-54/h6-9,20,23-29,34,54-55H,3-5,10-19,43H2,1-2H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,61)(H,48,66)(H,49,62)(H,50,63)(H,51,64)(H,52,65)(H,59,60)(H,68,69)/t20-,23-,24-,25-,26-,27-,28-,29-,34-/m0/s1
InChIKey
HXSZHZJXAYXWPT-TXEYQDIRSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

977.44543 Da
Monoisotopic Mass

-7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 978.45271 302.9
[M+Na]+ 1000.4346 292.5
[M-H]- 976.43815 309.1
[M+NH4]+ 995.47925 302.3
[M+K]+ 1016.4086 296.0
[M+H-H2O]+ 960.44269 276.9
[M+HCOO]- 1022.4436 301.5
[M+CH3COO]- 1036.4593 303.1
[M+Na-2H]- 998.42010 341.7
[M]+ 977.44488 328.6
[M]- 977.44598 328.6
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.