CID 474535

Nh2-sdttpa-oh

Structural Information

Molecular Formula
C23H38N6O12
SMILES
C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)N)O
InChI
InChI=1S/C23H38N6O12/c1-9(23(40)41)25-20(37)14-5-4-6-29(14)22(39)17(11(3)32)28-21(38)16(10(2)31)27-19(36)13(7-15(33)34)26-18(35)12(24)8-30/h9-14,16-17,30-32H,4-8,24H2,1-3H3,(H,25,37)(H,26,35)(H,27,36)(H,28,38)(H,33,34)(H,40,41)/t9-,10+,11+,12-,13-,14-,16-,17-/m0/s1
InChIKey
XTRKDTCLFRSTKL-CEUMSOBYSA-N
Compound name
(3S)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

590.25476 Da
Monoisotopic Mass

-7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.262036 227.4
[M+Na]+ 613.243978 223.1
[M-H]- 589.247484 229.4
[M+NH4]+ 608.288583 228.3
[M+K]+ 629.217918 223.8
[M+H-H2O]+ 573.252020 207.0
[M+HCOO]- 635.252961 229.8
[M+CH3COO]- 649.268611 266.0
[M+Na-2H]- 611.229426 256.5
[M]+ 590.25421142 254.3
[M]- 590.25530858 254.3
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.