CID 497836

Dlevvt

Structural Information

Molecular Formula
C29H50N6O12
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N)O
InChI
InChI=1S/C29H50N6O12/c1-12(2)10-18(32-24(41)16(30)11-20(39)40)26(43)31-17(8-9-19(37)38)25(42)33-21(13(3)4)27(44)34-22(14(5)6)28(45)35-23(15(7)36)29(46)47/h12-18,21-23,36H,8-11,30H2,1-7H3,(H,31,43)(H,32,41)(H,33,42)(H,34,44)(H,35,45)(H,37,38)(H,39,40)(H,46,47)/t15-,16+,17+,18+,21+,22+,23+/m1/s1
InChIKey
JFIFOGPGXRSLQC-DEBSEESRSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

674.3487 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.355976 247.9
[M+Na]+ 697.337918 242.7
[M-H]- 673.341424 253.6
[M+NH4]+ 692.382523 249.7
[M+K]+ 713.311858 239.1
[M+H-H2O]+ 657.345960 227.6
[M+HCOO]- 719.346901 250.7
[M+CH3COO]- 733.362551 288.7
[M+Na-2H]- 695.323366 286.6
[M]+ 674.34815142 283.2
[M]- 674.34924858 283.2
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