CID 476683

Sqnypivp

Structural Information

Molecular Formula
C42H64N10O13
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)N
InChI
InChI=1S/C42H64N10O13/c1-5-22(4)34(39(61)49-33(21(2)3)41(63)52-17-7-9-30(52)42(64)65)50-38(60)29-8-6-16-51(29)40(62)28(18-23-10-12-24(54)13-11-23)48-37(59)27(19-32(45)56)47-36(58)26(14-15-31(44)55)46-35(57)25(43)20-53/h10-13,21-22,25-30,33-34,53-54H,5-9,14-20,43H2,1-4H3,(H2,44,55)(H2,45,56)(H,46,57)(H,47,58)(H,48,59)(H,49,61)(H,50,60)(H,64,65)/t22-,25-,26-,27-,28-,29-,30-,33-,34-/m0/s1
InChIKey
YNNGAPJMMLEFEN-FQGCJTTDSA-N
Compound name
(2S)-1-[(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]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

916.46545 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.47273 296.4
[M+Na]+ 939.45467 290.0
[M-H]- 915.45817 301.8
[M+NH4]+ 934.49927 297.3
[M+K]+ 955.42861 293.2
[M+H-H2O]+ 899.46271 270.7
[M+HCOO]- 961.46365 296.7
[M+CH3COO]- 975.47930 298.6
[M+Na-2H]- 937.44012 328.1
[M]+ 916.46490 329.6
[M]- 916.46600 329.6
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.