CID 14683533

Lavendomycin

Structural Information

Molecular Formula
C29H50N10O8
SMILES
C/C=C(/C(=O)N[C@@H](CO)C(=O)O)\NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCCN2C(=O)[C@H]([C@@H](C)N)NC(=O)[C@H]([C@H](C)CCN=C(N)N)N
InChI
InChI=1S/C29H50N10O8/c1-4-17(23(41)36-18(14-40)28(46)47)35-24(42)19-9-7-13-38(19)26(44)20-8-5-6-12-39(20)27(45)22(16(3)30)37-25(43)21(31)15(2)10-11-34-29(32)33/h4,15-16,18-22,40H,5-14,30-31H2,1-3H3,(H,35,42)(H,36,41)(H,37,43)(H,46,47)(H4,32,33,34)/b17-4-/t15-,16-,18+,19+,20+,21+,22+/m1/s1
InChIKey
ZLIFOKMGWXMKQW-BDKIHTTOSA-N
Compound name
(2S)-2-[[(Z)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-3-amino-2-[[(2S,3R)-2-amino-5-(diaminomethylideneamino)-3-methylpentanoyl]amino]butanoyl]piperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]but-2-enoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

666.3813 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.38858 250.8
[M+Na]+ 689.37052 246.3
[M-H]- 665.37402 250.3
[M+NH4]+ 684.41512 251.2
[M+K]+ 705.34446 248.6
[M+H-H2O]+ 649.37856 228.3
[M+HCOO]- 711.37950 252.0
[M+CH3COO]- 725.39515 255.1
[M+Na-2H]- 687.35597 282.6
[M]+ 666.38075 282.1
[M]- 666.38185 282.1
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