CID 476711

Sqnytivq

Structural Information

Molecular Formula
C41H65N11O15
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@@H](C)O)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/C41H65N11O15/c1-6-19(4)32(39(64)50-31(18(2)3)38(63)47-25(41(66)67)12-14-29(44)57)51-40(65)33(20(5)54)52-37(62)26(15-21-7-9-22(55)10-8-21)48-36(61)27(16-30(45)58)49-35(60)24(11-13-28(43)56)46-34(59)23(42)17-53/h7-10,18-20,23-27,31-33,53-55H,6,11-17,42H2,1-5H3,(H2,43,56)(H2,44,57)(H2,45,58)(H,46,59)(H,47,63)(H,48,61)(H,49,60)(H,50,64)(H,51,65)(H,52,62)(H,66,67)/t19-,20+,23-,24-,25-,26-,27-,31-,32-,33-/m0/s1
InChIKey
BIZMLPYJZHUJRL-LLWIOAJWSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-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]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

951.4662 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 952.47348 303.5
[M+Na]+ 974.45542 292.7
[M-H]- 950.45892 311.1
[M+NH4]+ 969.50002 303.3
[M+K]+ 990.42936 294.1
[M+H-H2O]+ 934.46346 278.4
[M+HCOO]- 996.46440 302.5
[M+CH3COO]- 1010.4801 304.0
[M+Na-2H]- 972.44087 348.3
[M]+ 951.46565 331.8
[M]- 951.46675 331.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.