CID 155802213

(2r,3s)-2-[[(z)-2-[[(4r)-4-[[(2s,3s,4e,6e,8s,9s)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-4-carboxybutanoyl]-methylamino]but-2-enoyl]amino]-4-[[(1s)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-4-oxobutanoic acid

Structural Information

Molecular Formula
C41H62N8O11
SMILES
C/C=C(/C(=O)N[C@H]([C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)O)\N(C)C(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)[C@H](/C=C/C(=C/[C@H](C)[C@H](CC1=CC=CC=C1)OC)/C)N
InChI
InChI=1S/C41H62N8O11/c1-8-31(37(53)48-34(40(58)59)26(5)36(52)46-29(38(54)55)15-12-20-45-41(43)44)49(6)33(50)19-18-30(39(56)57)47-35(51)25(4)28(42)17-16-23(2)21-24(3)32(60-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22,42H2,1-7H3,(H,46,52)(H,47,51)(H,48,53)(H,54,55)(H,56,57)(H,58,59)(H4,43,44,45)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1
InChIKey
NBEVZCVMXIFRCY-HSKGSTCASA-N
Compound name
(2R,3S)-2-[[(Z)-2-[[(4R)-4-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-4-carboxybutanoyl]-methylamino]but-2-enoyl]amino]-4-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

842.4538 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.46108 285.7
[M+Na]+ 865.44302 280.7
[M-H]- 841.44652 293.2
[M+NH4]+ 860.48762 288.0
[M+K]+ 881.41696 276.5
[M+H-H2O]+ 825.45106 262.5
[M+HCOO]- 887.45200 288.0
[M+CH3COO]- 901.46765 323.8
[M+Na-2H]- 863.42847 327.7
[M]+ 842.45325 327.8
[M]- 842.45435 327.8
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.