CID 5481568

Sqnyaivq

Structural Information

Molecular Formula
C40H63N11O14
SMILES
CC[C@H](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](C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)N
InChI
InChI=1S/C40H63N11O14/c1-6-19(4)32(39(63)50-31(18(2)3)38(62)47-25(40(64)65)12-14-29(43)55)51-33(57)20(5)45-36(60)26(15-21-7-9-22(53)10-8-21)48-37(61)27(16-30(44)56)49-35(59)24(11-13-28(42)54)46-34(58)23(41)17-52/h7-10,18-20,23-27,31-32,52-53H,6,11-17,41H2,1-5H3,(H2,42,54)(H2,43,55)(H2,44,56)(H,45,60)(H,46,58)(H,47,62)(H,48,61)(H,49,59)(H,50,63)(H,51,57)(H,64,65)/t19-,20-,23-,24-,25-,26-,27-,31-,32-/m0/s1
InChIKey
YWVCYLDPXRXMPQ-HEVYHNHMSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(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]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

921.45557 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.46285 298.8
[M+Na]+ 944.44479 289.0
[M-H]- 920.44829 306.0
[M+NH4]+ 939.48939 299.0
[M+K]+ 960.41873 290.0
[M+H-H2O]+ 904.45283 274.2
[M+HCOO]- 966.45377 298.4
[M+CH3COO]- 980.46942 300.0
[M+Na-2H]- 942.43024 343.6
[M]+ 921.45502 329.9
[M]- 921.45612 329.9
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.