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]+ 591.26204 227.4
[M+Na]+ 613.24398 223.1
[M-H]- 589.24748 229.4
[M+NH4]+ 608.28858 228.3
[M+K]+ 629.21792 223.8
[M+H-H2O]+ 573.25202 207.0
[M+HCOO]- 635.25296 229.8
[M+CH3COO]- 649.26861 266.0
[M+Na-2H]- 611.22943 256.5
[M]+ 590.25421 254.3
[M]- 590.25531 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.