CID 476677

Frsgvett

Structural Information

Molecular Formula
C38H61N11O14
SMILES
C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1=CC=CC=C1)N)O
InChI
InChI=1S/C38H61N11O14/c1-18(2)28(35(60)45-24(12-13-27(54)55)34(59)48-29(19(3)51)36(61)49-30(20(4)52)37(62)63)47-26(53)16-43-32(57)25(17-50)46-33(58)23(11-8-14-42-38(40)41)44-31(56)22(39)15-21-9-6-5-7-10-21/h5-7,9-10,18-20,22-25,28-30,50-52H,8,11-17,39H2,1-4H3,(H,43,57)(H,44,56)(H,45,60)(H,46,58)(H,47,53)(H,48,59)(H,49,61)(H,54,55)(H,62,63)(H4,40,41,42)/t19-,20-,22+,23+,24+,25+,28+,29+,30+/m1/s1
InChIKey
TZWIVYSNORBWAG-ANYQNHIDSA-N
Compound name
(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-[[(2S,3R)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

895.43994 Da
Monoisotopic Mass

-6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.44722 289.6
[M+Na]+ 918.42916 279.8
[M-H]- 894.43266 295.7
[M+NH4]+ 913.47376 289.6
[M+K]+ 934.40310 281.8
[M+H-H2O]+ 878.43720 265.0
[M+HCOO]- 940.43814 289.1
[M+CH3COO]- 954.45379 291.0
[M+Na-2H]- 916.41461 333.9
[M]+ 895.43939 319.2
[M]- 895.44049 319.2
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

patents stripe