CID 476691

Sqnypivl

Structural Information

Molecular Formula
C43H68N10O13
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)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/C43H68N10O13/c1-7-23(6)35(41(63)51-34(22(4)5)40(62)50-30(43(65)66)17-21(2)3)52-39(61)31-9-8-16-53(31)42(64)29(18-24-10-12-25(55)13-11-24)49-38(60)28(19-33(46)57)48-37(59)27(14-15-32(45)56)47-36(58)26(44)20-54/h10-13,21-23,26-31,34-35,54-55H,7-9,14-20,44H2,1-6H3,(H2,45,56)(H2,46,57)(H,47,58)(H,48,59)(H,49,60)(H,50,62)(H,51,63)(H,52,61)(H,65,66)/t23-,26-,27-,28-,29-,30-,31-,34-,35-/m0/s1
InChIKey
WGRFJGQSMJANQQ-COEWOIOXSA-N
Compound name
(2S)-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]-3-methylbutanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

932.4967 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.50398 303.8
[M+Na]+ 955.48592 296.3
[M-H]- 931.48942 310.7
[M+NH4]+ 950.53052 304.7
[M+K]+ 971.45986 297.1
[M+H-H2O]+ 915.49396 278.4
[M+HCOO]- 977.49490 304.0
[M+CH3COO]- 991.51055 305.7
[M+Na-2H]- 953.47137 342.5
[M]+ 932.49615 339.0
[M]- 932.49725 339.0
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.