CID 476693

Sfnyplit

Structural Information

Molecular Formula
C46H67N9O13
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CC(C)C)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](CC3=CC=CC=C3)NC(=O)[C@H](CO)N
InChI
InChI=1S/C46H67N9O13/c1-6-25(4)37(44(65)54-38(26(5)57)46(67)68)53-42(63)31(19-24(2)3)51-43(64)35-13-10-18-55(35)45(66)34(21-28-14-16-29(58)17-15-28)52-41(62)33(22-36(48)59)50-40(61)32(49-39(60)30(47)23-56)20-27-11-8-7-9-12-27/h7-9,11-12,14-17,24-26,30-35,37-38,56-58H,6,10,13,18-23,47H2,1-5H3,(H2,48,59)(H,49,60)(H,50,61)(H,51,64)(H,52,62)(H,53,63)(H,54,65)(H,67,68)/t25-,26+,30-,31-,32-,33-,34-,35-,37-,38-/m0/s1
InChIKey
GLOYXHXUZJKZHK-CRKMPNTNSA-N
Compound name
(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

953.48584 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 954.49312 305.6
[M+Na]+ 976.47506 300.3
[M-H]- 952.47856 313.1
[M+NH4]+ 971.51966 307.4
[M+K]+ 992.44900 299.7
[M+H-H2O]+ 936.48310 279.2
[M+HCOO]- 998.48404 306.7
[M+CH3COO]- 1012.4997 308.4
[M+Na-2H]- 974.46051 343.0
[M]+ 953.48529 344.3
[M]- 953.48639 344.3
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.