CID 476692

Sqnypvvq

Structural Information

Molecular Formula
C41H63N11O14
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)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/C41H63N11O14/c1-19(2)32(38(62)47-25(41(65)66)12-14-30(44)56)51-39(63)33(20(3)4)50-37(61)28-6-5-15-52(28)40(64)27(16-21-7-9-22(54)10-8-21)49-36(60)26(17-31(45)57)48-35(59)24(11-13-29(43)55)46-34(58)23(42)18-53/h7-10,19-20,23-28,32-33,53-54H,5-6,11-18,42H2,1-4H3,(H2,43,55)(H2,44,56)(H2,45,57)(H,46,58)(H,47,62)(H,48,59)(H,49,60)(H,50,61)(H,51,63)(H,65,66)/t23-,24-,25-,26-,27-,28-,32-,33-/m0/s1
InChIKey
FYWOUMCTILRECZ-TUQKNVKFSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S)-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-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

933.45557 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 934.46285 300.8
[M+Na]+ 956.44479 291.8
[M-H]- 932.44829 307.2
[M+NH4]+ 951.48939 301.0
[M+K]+ 972.41873 294.6
[M+H-H2O]+ 916.45283 275.2
[M+HCOO]- 978.45377 300.3
[M+CH3COO]- 992.46942 301.9
[M+Na-2H]- 954.43024 340.1
[M]+ 933.45502 332.1
[M]- 933.45612 332.1
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.