CID 476717

Sqnydivq

Structural Information

Molecular Formula
C41H63N11O16
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](CC(=O)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/C41H63N11O16/c1-5-19(4)33(40(66)51-32(18(2)3)39(65)47-24(41(67)68)11-13-29(44)56)52-38(64)27(16-31(58)59)50-36(62)25(14-20-6-8-21(54)9-7-20)48-37(63)26(15-30(45)57)49-35(61)23(10-12-28(43)55)46-34(60)22(42)17-53/h6-9,18-19,22-27,32-33,53-54H,5,10-17,42H2,1-4H3,(H2,43,55)(H2,44,56)(H2,45,57)(H,46,60)(H,47,65)(H,48,63)(H,49,61)(H,50,62)(H,51,66)(H,52,64)(H,58,59)(H,67,68)/t19-,22-,23-,24-,25-,26-,27-,32-,33-/m0/s1
InChIKey
JHINSANCTSFZBX-MCRKBEQISA-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]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

965.44543 Da
Monoisotopic Mass

-7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 966.45271 303.1
[M+Na]+ 988.43465 291.6
[M-H]- 964.43815 310.6
[M+NH4]+ 983.47925 302.5
[M+K]+ 1004.4086 293.1
[M+H-H2O]+ 948.44269 277.8
[M+HCOO]- 1010.4436 301.7
[M+CH3COO]- 1024.4593 303.2
[M+Na-2H]- 986.42010 347.5
[M]+ 965.44488 329.0
[M]- 965.44598 329.0
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.