CID 174788

90119-88-3

Structural Information

Molecular Formula
C25H45N6O13P
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)OC(=O)[C@H](CCC(=O)OP(=O)(O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)N)N
InChI
InChI=1S/C25H45N6O13P/c1-5-12(3)19(28)23(37)31-20(13(4)6-2)25(39)43-24(38)16(8-10-18(34)44-45(40,41)42)30-22(36)15(7-9-17(27)33)29-21(35)14(26)11-32/h12-16,19-20,32H,5-11,26,28H2,1-4H3,(H2,27,33)(H,29,35)(H,30,36)(H,31,37)(H2,40,41,42)/t12-,13-,14-,15-,16-,19-,20-/m0/s1
InChIKey
HYZKMTKXJALNPM-NKURYSMOSA-N
Compound name
1-O-[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl] 5-O-phosphono (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

668.2782 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.28548 231.1
[M+Na]+ 691.26742 227.3
[M-H]- 667.27092 235.4
[M+NH4]+ 686.31202 232.5
[M+K]+ 707.24136 224.2
[M+H-H2O]+ 651.27546 211.8
[M+HCOO]- 713.27640 234.0
[M+CH3COO]- 727.29205 284.0
[M+Na-2H]- 689.25287 266.5
[M]+ 668.27765 256.4
[M]- 668.27875 256.4
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